(4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid

C92H141N25O26 — CID 118796484

IUPAC(4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C92H141N25O26/c1-11-48(8)72(88(139)112-71(47(6)7)87(138)114-73(49(9)118)90(141)117-36-22-29-63(117)83(134)104-56(28-20-34-100-92(97)98)78(129)115-74(50(10)119)91(142)143)113-82(133)61(41-65(95)120)107-76(127)55(27-18-19-33-93)103-79(130)58(37-51-23-14-12-15-24-51)105-80(131)59(38-52-25-16-13-17-26-52)106-81(132)60(39-53-43-99-44-101-53)108-85(136)69(45(2)3)111-86(137)70(46(4)5)110-84(135)64-30-21-35-116(64)89(140)62(42-66(96)121)109-77(128)57(31-32-67(122)123)102-75(126)54(94)40-68(124)125/h12-17,23-26,43-50,54-64,69-74,118-119H,11,18-22,27-42,93-94H2,1-10H3,(H2,95,120)(H2,96,121)(H,99,101)(H,102,126)(H,103,130)(H,104,134)(H,105,131)(H,106,132)(H,107,127)(H,108,136)(H,109,128)(H,110,135)(H,111,137)(H,112,139)(H,113,133)(H,114,138)(H,115,129)(H,122,123)(H,124,125)(H,142,143)(H4,97,98,100)/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-/m0/s1
InChIKeyRCTCWZRPYFBGLQ-WMCRPSJMSA-N
MW2013.29 g/mol
LogP-7.12
Rot. Bonds61

About (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 118796484) has the molecular formula C92H141N25O26 and a molecular weight of 2013.29 g/mol. Its IUPAC name is (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid
PubChem CID118796484
Molecular FormulaC92H141N25O26
Molecular Weight2013.29 g/mol
Exact Mass2012.05
IUPAC Name(4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C92H141N25O26/c1-11-48(8)72(88(139)112-71(47(6)7)87(138)114-73(49(9)118)90(141)117-36-22-29-63(117)83(134)104-56(28-20-34-100-92(97)98)78(129)115-74(50(10)119)91(142)143)113-82(133)61(41-65(95)120)107-76(127)55(27-18-19-33-93)103-79(130)58(37-51-23-14-12-15-24-51)105-80(131)59(38-52-25-16-13-17-26-52)106-81(132)60(39-53-43-99-44-101-53)108-85(136)69(45(2)3)111-86(137)70(46(4)5)110-84(135)64-30-21-35-116(64)89(140)62(42-66(96)121)109-77(128)57(31-32-67(122)123)102-75(126)54(94)40-68(124)125/h12-17,23-26,43-50,54-64,69-74,118-119H,11,18-22,27-42,93-94H2,1-10H3,(H2,95,120)(H2,96,121)(H,99,101)(H,102,126)(H,103,130)(H,104,134)(H,105,131)(H,106,132)(H,107,127)(H,108,136)(H,109,128)(H,110,135)(H,111,137)(H,112,139)(H,113,133)(H,114,138)(H,115,129)(H,122,123)(H,124,125)(H,142,143)(H4,97,98,100)/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-/m0/s1
InChIKeyRCTCWZRPYFBGLQ-WMCRPSJMSA-N
XLogP-7.12
TPSA829.18 Ų
H-Bond Donors27
H-Bond Acceptors27
Rotatable Bonds61
Heavy Atoms143
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002013.29
LogP ≤ 5-7.12
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1027

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)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid (CID 118796484) is (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is RCTCWZRPYFBGLQ-WMCRPSJMSA-N. The full InChI is InChI=1S/C92H141N25O26/c1-11-48(8)72(88(139)112-71(47(6)7)87(138)114-73(49(9)118)90(141)117-36-22-29-63(117)83(134)104-56(28-20-34-100-92(97)98)78(129)115-74(50(10)119)91(142)143)113-82(133)61(41-65(95)120)107-76(127)55(27-18-19-33-93)103-79(130)58(37-51-23-14-12-15-24-51)105-80(131)59(38-52-25-16-13-17-26-52)106-81(132)60(39-53-43-99-44-101-53)108-85(136)69(45(2)3)111-86(137)70(46(4)5)110-84(135)64-30-21-35-116(64)89(140)62(42-66(96)121)109-77(128)57(31-32-67(122)123)102-75(126)54(94)40-68(124)125/h12-17,23-26,43-50,54-64,69-74,118-119H,11,18-22,27-42,93-94H2,1-10H3,(H2,95,120)(H2,96,121)(H,99,101)(H,102,126)(H,103,130)(H,104,134)(H,105,131)(H,106,132)(H,107,127)(H,108,136)(H,109,128)(H,110,135)(H,111,137)(H,112,139)(H,113,133)(H,114,138)(H,115,129)(H,122,123)(H,124,125)(H,142,143)(H4,97,98,100)/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 2013.29 g/mol, XLogP of -7.12, 61 rotatable bonds, 27 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118796484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).