(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C51H79N13O13S — CID 44511885

About (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 44511885) has the molecular formula C51H79N13O13S and a molecular weight of 1114.34 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 44511885
• Molecular Formula: C51H79N13O13S
• Molecular Weight: 1114.34 g/mol
• Exact Mass: 1113.56
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C51H79N13O13S/c1-30(65)42(51(76)77)62-46(71)35(15-7-9-22-53)59-47(72)39-16-11-24-64(39)50(75)38(26-31-12-4-3-5-13-31)61-48(73)40-17-10-23-63(40)49(74)37(20-25-78-2)60-45(70)36(18-19-41(66)67)58-44(69)34(14-6-8-21-52)57-43(68)33(54)27-32-28-55-29-56-32/h3-5,12-13,28-30,33-40,42,65H,6-11,14-27,52-54H2,1-2H3,(H,55,56)(H,57,68)(H,58,69)(H,59,72)(H,60,70)(H,61,73)(H,62,71)(H,66,67)(H,76,77)/t30-,33+,34+,35+,36+,37+,38+,39+,40+,42+/m1/s1
• InChIKey: OWKKFQZAMXJQAS-LQBWNGLJSA-N
• XLogP: -2.25
• TPSA: 416.79 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.34
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 44511885) is (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is OWKKFQZAMXJQAS-LQBWNGLJSA-N. The full InChI is InChI=1S/C51H79N13O13S/c1-30(65)42(51(76)77)62-46(71)35(15-7-9-22-53)59-47(72)39-16-11-24-64(39)50(75)38(26-31-12-4-3-5-13-31)61-48(73)40-17-10-23-63(40)49(74)37(20-25-78-2)60-45(70)36(18-19-41(66)67)58-44(69)34(14-6-8-21-52)57-43(68)33(54)27-32-28-55-29-56-32/h3-5,12-13,28-30,33-40,42,65H,6-11,14-27,52-54H2,1-2H3,(H,55,56)(H,57,68)(H,58,69)(H,59,72)(H,60,70)(H,61,73)(H,62,71)(H,66,67)(H,76,77)/t30-,33+,34+,35+,36+,37+,38+,39+,40+,42+/m1/s1.

What are the key properties of (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1114.34 g/mol, XLogP of -2.25, 34 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 44511885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).