(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide

C54H82N12O12S2 — CID 10931217

About (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide

(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide (PubChem CID 10931217) has the molecular formula C54H82N12O12S2 and a molecular weight of 1155.46 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide
• PubChem CID: 10931217
• Molecular Formula: C54H82N12O12S2
• Molecular Weight: 1155.46 g/mol
• Exact Mass: 1154.56
• IUPAC Name: (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(S)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(N)cc1)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C54H82N12O12S2/c1-5-30(2)44(64-49(73)38(26-33-15-19-35(78-4)20-16-33)59-43(69)28-54(80)21-7-6-8-22-54)51(75)65-45(31(3)67)52(76)62-39(27-42(57)68)48(72)63-40(29-79)53(77)66-24-10-12-41(66)50(74)60-36(11-9-23-55)47(71)61-37(46(58)70)25-32-13-17-34(56)18-14-32/h13-20,30-31,36-41,44-45,67,79-80H,5-12,21-29,55-56H2,1-4H3,(H2,57,68)(H2,58,70)(H,59,69)(H,60,74)(H,61,71)(H,62,76)(H,63,72)(H,64,73)(H,65,75)/t30-,31+,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1
• InChIKey: DUWGMIJLMUYDJE-YKVWRKJBSA-N
• XLogP: -1.07
• TPSA: 391.69 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.46
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide (CID 10931217) is (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(S)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(N)cc1)C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide?

The InChIKey is DUWGMIJLMUYDJE-YKVWRKJBSA-N. The full InChI is InChI=1S/C54H82N12O12S2/c1-5-30(2)44(64-49(73)38(26-33-15-19-35(78-4)20-16-33)59-43(69)28-54(80)21-7-6-8-22-54)51(75)65-45(31(3)67)52(76)62-39(27-42(57)68)48(72)63-40(29-79)53(77)66-24-10-12-41(66)50(74)60-36(11-9-23-55)47(71)61-37(46(58)70)25-32-13-17-34(56)18-14-32/h13-20,30-31,36-41,44-45,67,79-80H,5-12,21-29,55-56H2,1-4H3,(H2,57,68)(H2,58,70)(H,59,69)(H,60,74)(H,61,71)(H,62,76)(H,63,72)(H,64,73)(H,65,75)/t30-,31+,36-,37-,38-,39-,40-,41-,44-,45-/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide?

(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide has a molecular weight of 1155.46 g/mol, XLogP of -1.07, 31 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(4-aminophenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[2-(1-sulfanylcyclohexyl)acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]butanoyl]amino]butanediamide is sourced from PubChem (CID 10931217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).