(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C96H157N25O26 — CID 175983086

IUPAC(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O
InChIInChI=1S/C96H157N25O26/c1-15-52(9)75(118-83(134)63(37-38-71(128)129)110-88(139)73(50(5)6)115-81(132)61(34-24-26-40-98)109-92(143)77(56(13)123)114-70(127)47-104-69(126)46-103-68(125)45-99)90(141)108-60(33-23-25-39-97)80(131)107-62(35-27-41-102-96(100)101)82(133)120-78(57(14)124)93(144)117-72(49(3)4)87(138)105-54(11)79(130)106-55(12)94(145)121-42-28-36-67(121)86(137)113-66(48-122)85(136)116-74(51(7)8)89(140)111-64(43-58-29-19-17-20-30-58)84(135)119-76(53(10)16-2)91(142)112-65(95(146)147)44-59-31-21-18-22-32-59/h17-22,29-32,49-57,60-67,72-78,122-124H,15-16,23-28,33-48,97-99H2,1-14H3,(H,103,125)(H,104,126)(H,105,138)(H,106,130)(H,107,131)(H,108,141)(H,109,143)(H,110,139)(H,111,140)(H,112,142)(H,113,137)(H,114,127)(H,115,132)(H,116,136)(H,117,144)(H,118,134)(H,119,135)(H,120,133)(H,128,129)(H,146,147)(H4,100,101,102)/t52-,53-,54-,55-,56+,57+,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-,75-,76-,77-,78-/m0/s1
InChIKeyNQGXASBOXBFCHS-RXFSHNDQSA-N
MW2077.46 g/mol
LogP-7.26
Rot. Bonds67

About (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175983086) has the molecular formula C96H157N25O26 and a molecular weight of 2077.46 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID175983086
Molecular FormulaC96H157N25O26
Molecular Weight2077.46 g/mol
Exact Mass2076.17
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O
InChIInChI=1S/C96H157N25O26/c1-15-52(9)75(118-83(134)63(37-38-71(128)129)110-88(139)73(50(5)6)115-81(132)61(34-24-26-40-98)109-92(143)77(56(13)123)114-70(127)47-104-69(126)46-103-68(125)45-99)90(141)108-60(33-23-25-39-97)80(131)107-62(35-27-41-102-96(100)101)82(133)120-78(57(14)124)93(144)117-72(49(3)4)87(138)105-54(11)79(130)106-55(12)94(145)121-42-28-36-67(121)86(137)113-66(48-122)85(136)116-74(51(7)8)89(140)111-64(43-58-29-19-17-20-30-58)84(135)119-76(53(10)16-2)91(142)112-65(95(146)147)44-59-31-21-18-22-32-59/h17-22,29-32,49-57,60-67,72-78,122-124H,15-16,23-28,33-48,97-99H2,1-14H3,(H,103,125)(H,104,126)(H,105,138)(H,106,130)(H,107,131)(H,108,141)(H,109,143)(H,110,139)(H,111,140)(H,112,142)(H,113,137)(H,114,127)(H,115,132)(H,116,136)(H,117,144)(H,118,134)(H,119,135)(H,120,133)(H,128,129)(H,146,147)(H4,100,101,102)/t52-,53-,54-,55-,56+,57+,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-,75-,76-,77-,78-/m0/s1
InChIKeyNQGXASBOXBFCHS-RXFSHNDQSA-N
XLogP-7.26
TPSA819.36 Ų
H-Bond Donors29
H-Bond Acceptors28
Rotatable Bonds67
Heavy Atoms147
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002077.46
LogP ≤ 5-7.26
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1028

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 (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 175983086) is (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)CN)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is NQGXASBOXBFCHS-RXFSHNDQSA-N. The full InChI is InChI=1S/C96H157N25O26/c1-15-52(9)75(118-83(134)63(37-38-71(128)129)110-88(139)73(50(5)6)115-81(132)61(34-24-26-40-98)109-92(143)77(56(13)123)114-70(127)47-104-69(126)46-103-68(125)45-99)90(141)108-60(33-23-25-39-97)80(131)107-62(35-27-41-102-96(100)101)82(133)120-78(57(14)124)93(144)117-72(49(3)4)87(138)105-54(11)79(130)106-55(12)94(145)121-42-28-36-67(121)86(137)113-66(48-122)85(136)116-74(51(7)8)89(140)111-64(43-58-29-19-17-20-30-58)84(135)119-76(53(10)16-2)91(142)112-65(95(146)147)44-59-31-21-18-22-32-59/h17-22,29-32,49-57,60-67,72-78,122-124H,15-16,23-28,33-48,97-99H2,1-14H3,(H,103,125)(H,104,126)(H,105,138)(H,106,130)(H,107,131)(H,108,141)(H,109,143)(H,110,139)(H,111,140)(H,112,142)(H,113,137)(H,114,127)(H,115,132)(H,116,136)(H,117,144)(H,118,134)(H,119,135)(H,120,133)(H,128,129)(H,146,147)(H4,100,101,102)/t52-,53-,54-,55-,56+,57+,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-,75-,76-,77-,78-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2077.46 g/mol, XLogP of -7.26, 67 rotatable bonds, 29 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175983086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).