(2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid

C52H74N14O10S2 — CID 42630206

About (2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid

(2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 42630206) has the molecular formula C52H74N14O10S2 and a molecular weight of 1119.39 g/mol. Its IUPAC name is (2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid
• PubChem CID: 42630206
• Molecular Formula: C52H74N14O10S2
• Molecular Weight: 1119.39 g/mol
• Exact Mass: 1118.52
• IUPAC Name: (2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)N[C@H](C(=O)O)C(C)(C)S
• InChI: InChI=1S/C52H74N14O10S2/c1-5-6-17-36(60-30(2)67)45(70)65-41(28-77)49(74)64-40(25-33-27-55-29-59-33)48(73)62-38(23-31-14-8-7-9-15-31)47(72)61-37(19-12-22-57-51(53)54)46(71)63-39(24-32-26-58-35-18-11-10-16-34(32)35)44(69)56-21-13-20-42(68)66-43(50(75)76)52(3,4)78/h7-11,14-16,18,26-27,29,36-41,43,58,77-78H,5-6,12-13,17,19-25,28H2,1-4H3,(H,55,59)(H,56,69)(H,60,67)(H,61,72)(H,62,73)(H,63,71)(H,64,74)(H,65,70)(H,66,68)(H,75,76)(H4,53,54,57)/t36-,37-,38+,39-,40-,41-,43+/m0/s1
• InChIKey: ZJMRGULULACBLD-UNGQUNEXSA-N
• XLogP: 0.20
• TPSA: 378.97 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.39
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	13

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 (2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid?

The IUPAC name of (2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid (CID 42630206) is (2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid.

What is the SMILES notation for (2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid?

The canonical SMILES for (2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid is CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCC(=O)N[C@H](C(=O)O)C(C)(C)S.

What is the InChIKey of (2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid?

The InChIKey is ZJMRGULULACBLD-UNGQUNEXSA-N. The full InChI is InChI=1S/C52H74N14O10S2/c1-5-6-17-36(60-30(2)67)45(70)65-41(28-77)49(74)64-40(25-33-27-55-29-59-33)48(73)62-38(23-31-14-8-7-9-15-31)47(72)61-37(19-12-22-57-51(53)54)46(71)63-39(24-32-26-58-35-18-11-10-16-34(32)35)44(69)56-21-13-20-42(68)66-43(50(75)76)52(3,4)78/h7-11,14-16,18,26-27,29,36-41,43,58,77-78H,5-6,12-13,17,19-25,28H2,1-4H3,(H,55,59)(H,56,69)(H,60,67)(H,61,72)(H,62,73)(H,63,71)(H,64,74)(H,65,70)(H,66,68)(H,75,76)(H4,53,54,57)/t36-,37-,38+,39-,40-,41-,43+/m0/s1.

What are the key properties of (2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid?

(2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 1119.39 g/mol, XLogP of 0.20, 33 rotatable bonds, 15 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamidohexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanoylamino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 42630206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).