(6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide

C89H128N22O13 — CID 171347373

IUPAC(6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC
InChIInChI=1S/C89H128N22O13/c1-9-55(8)75(87(123)100-67(76(92)112)43-52(2)3)107-80(116)66(37-25-40-95-89(93)94)97-78(114)65-36-22-24-41-110-51-60(108-109-110)49-72(85(121)99-64(35-21-23-39-90)79(115)102-69(46-57-29-15-11-16-30-57)82(118)101-68(44-53(4)5)81(117)98-65)104-83(119)70(47-58-31-17-12-18-32-58)103-84(120)71(48-59-50-96-63-34-20-19-33-61(59)63)105-86(122)73-38-26-42-111(73)88(124)74(54(6)7)106-77(113)62(91)45-56-27-13-10-14-28-56/h10-20,27-34,50-55,62,64-75,96H,9,21-26,35-49,90-91H2,1-8H3,(H2,92,112)(H,97,114)(H,98,117)(H,99,121)(H,100,123)(H,101,118)(H,102,115)(H,103,120)(H,104,119)(H,105,122)(H,106,113)(H,107,116)(H4,93,94,95)/t55-,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
InChIKeyVRDOEEUSUGUTSQ-NBUIPKKCSA-N
MW1714.14 g/mol
LogP1.78
Rot. Bonds39

About (6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide

(6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide (PubChem CID 171347373) has the molecular formula C89H128N22O13 and a molecular weight of 1714.14 g/mol. Its IUPAC name is (6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide.

Molecular Properties

Compound Name(6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide
PubChem CID171347373
Molecular FormulaC89H128N22O13
Molecular Weight1714.14 g/mol
Exact Mass1713.00
IUPAC Name(6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC
InChIInChI=1S/C89H128N22O13/c1-9-55(8)75(87(123)100-67(76(92)112)43-52(2)3)107-80(116)66(37-25-40-95-89(93)94)97-78(114)65-36-22-24-41-110-51-60(108-109-110)49-72(85(121)99-64(35-21-23-39-90)79(115)102-69(46-57-29-15-11-16-30-57)82(118)101-68(44-53(4)5)81(117)98-65)104-83(119)70(47-58-31-17-12-18-32-58)103-84(120)71(48-59-50-96-63-34-20-19-33-61(59)63)105-86(122)73-38-26-42-111(73)88(124)74(54(6)7)106-77(113)62(91)45-56-27-13-10-14-28-56/h10-20,27-34,50-55,62,64-75,96H,9,21-26,35-49,90-91H2,1-8H3,(H2,92,112)(H,97,114)(H,98,117)(H,99,121)(H,100,123)(H,101,118)(H,102,115)(H,103,120)(H,104,119)(H,105,122)(H,106,113)(H,107,116)(H4,93,94,95)/t55-,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1
InChIKeyVRDOEEUSUGUTSQ-NBUIPKKCSA-N
XLogP1.78
TPSA543.94 Ų
H-Bond Donors18
H-Bond Acceptors19
Rotatable Bonds39
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001714.14
LogP ≤ 51.78
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,9S,15R,18S)-18-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-15-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide
CID 171354113
(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 71597751
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoic acid
CID 175948177
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,20S)-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicos-20-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 44588329
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 170907472
(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 90469968
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 175743855
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 56935620
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-5-amino-1-[[(6S,9S,12S,15S,18R)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6R,9S,12S,15S,18S)-6-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-9-(3-carbamimidamidopropyl)-15-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-15-(3-carbamimidamidopropyl)-9-(2-carboxyethyl)-12-(1H-imidazol-4-ylmethyl)-7,10,13,16-tetraoxo-1,8,11,14,17,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-dien-6-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 56953881
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175899798
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 177423309
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-4-methylpentanoyl)amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[1-[[6-amino-1-[[6-amino-1-[2-[[1-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
CID 172873348

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide?
The IUPAC name of (6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide (CID 171347373) is (6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide.
What is the SMILES notation for (6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide?
The canonical SMILES for (6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC.
What is the InChIKey of (6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide?
The InChIKey is VRDOEEUSUGUTSQ-NBUIPKKCSA-N. The full InChI is InChI=1S/C89H128N22O13/c1-9-55(8)75(87(123)100-67(76(92)112)43-52(2)3)107-80(116)66(37-25-40-95-89(93)94)97-78(114)65-36-22-24-41-110-51-60(108-109-110)49-72(85(121)99-64(35-21-23-39-90)79(115)102-69(46-57-29-15-11-16-30-57)82(118)101-68(44-53(4)5)81(117)98-65)104-83(119)70(47-58-31-17-12-18-32-58)103-84(120)71(48-59-50-96-63-34-20-19-33-61(59)63)105-86(122)73-38-26-42-111(73)88(124)74(54(6)7)106-77(113)62(91)45-56-27-13-10-14-28-56/h10-20,27-34,50-55,62,64-75,96H,9,21-26,35-49,90-91H2,1-8H3,(H2,92,112)(H,97,114)(H,98,117)(H,99,121)(H,100,123)(H,101,118)(H,102,115)(H,103,120)(H,104,119)(H,105,122)(H,106,113)(H,107,116)(H4,93,94,95)/t55-,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1.
What are the key properties of (6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide?
(6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide has a molecular weight of 1714.14 g/mol, XLogP of 1.78, 39 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,12S,15S,18S)-15-(4-aminobutyl)-N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]-18-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-12-benzyl-9-(2-methylpropyl)-8,11,14,17-tetraoxo-1,7,10,13,16,21,22-heptazabicyclo[18.2.1]tricosa-20(23),21-diene-6-carboxamide is sourced from PubChem (CID 171347373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).