(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C43H65N13O11S2 — CID 11766507

About (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11766507) has the molecular formula C43H65N13O11S2 and a molecular weight of 1004.21 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 11766507
• Molecular Formula: C43H65N13O11S2
• Molecular Weight: 1004.21 g/mol
• Exact Mass: 1003.44
• IUPAC Name: (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C43H65N13O11S2/c1-23(2)16-26(44)35(59)50-28(12-13-34(57)58)37(61)51-27(10-6-14-48-43(45)46)36(60)55-32(21-69)41(65)56-15-7-11-33(56)40(64)54-31(20-68)39(63)52-29(17-24-8-4-3-5-9-24)38(62)53-30(42(66)67)18-25-19-47-22-49-25/h3-5,8-9,19,22-23,26-33,68-69H,6-7,10-18,20-21,44H2,1-2H3,(H,47,49)(H,50,59)(H,51,61)(H,52,63)(H,53,62)(H,54,64)(H,55,60)(H,57,58)(H,66,67)(H4,45,46,48)/t26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: RSNAHCTZAUIOKL-DKTXOJPGSA-N
• XLogP: -2.67
• TPSA: 388.61 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.21
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 11766507) is (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is RSNAHCTZAUIOKL-DKTXOJPGSA-N. The full InChI is InChI=1S/C43H65N13O11S2/c1-23(2)16-26(44)35(59)50-28(12-13-34(57)58)37(61)51-27(10-6-14-48-43(45)46)36(60)55-32(21-69)41(65)56-15-7-11-33(56)40(64)54-31(20-68)39(63)52-29(17-24-8-4-3-5-9-24)38(62)53-30(42(66)67)18-25-19-47-22-49-25/h3-5,8-9,19,22-23,26-33,68-69H,6-7,10-18,20-21,44H2,1-2H3,(H,47,49)(H,50,59)(H,51,61)(H,52,63)(H,53,62)(H,54,64)(H,55,60)(H,57,58)(H,66,67)(H4,45,46,48)/t26-,27-,28-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1004.21 g/mol, XLogP of -2.67, 29 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11766507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).