(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid

C43H64N12O12S2 — CID 10102517

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 10102517) has the molecular formula C43H64N12O12S2 and a molecular weight of 1005.19 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 10102517
• Molecular Formula: C43H64N12O12S2
• Molecular Weight: 1005.19 g/mol
• Exact Mass: 1004.42
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C43H64N12O12S2/c1-23(36(60)52-29(10-7-16-47-43(45)46)39(63)54-32(22-68)42(66)67)50-40(64)31(19-26-11-13-27(57)14-12-26)51-33(58)20-49-41(65)35(24(2)56)55-34(59)21-48-38(62)30(18-25-8-5-4-6-9-25)53-37(61)28(44)15-17-69-3/h4-6,8-9,11-14,23-24,28-32,35,56-57,68H,7,10,15-22,44H2,1-3H3,(H,48,62)(H,49,65)(H,50,64)(H,51,58)(H,52,60)(H,53,61)(H,54,63)(H,55,59)(H,66,67)(H4,45,46,47)/t23-,24+,28-,29-,30-,31-,32-,35-/m0/s1
• InChIKey: YHAHXWUUMKBFOU-YEXLVCHUSA-N
• XLogP: -4.13
• TPSA: 400.98 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.19
LogP ≤ 5	-4.13
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid (CID 10102517) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid is CSCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is YHAHXWUUMKBFOU-YEXLVCHUSA-N. The full InChI is InChI=1S/C43H64N12O12S2/c1-23(36(60)52-29(10-7-16-47-43(45)46)39(63)54-32(22-68)42(66)67)50-40(64)31(19-26-11-13-27(57)14-12-26)51-33(58)20-49-41(65)35(24(2)56)55-34(59)21-48-38(62)30(18-25-8-5-4-6-9-25)53-37(61)28(44)15-17-69-3/h4-6,8-9,11-14,23-24,28-32,35,56-57,68H,7,10,15-22,44H2,1-3H3,(H,48,62)(H,49,65)(H,50,64)(H,51,58)(H,52,60)(H,53,61)(H,54,63)(H,55,59)(H,66,67)(H4,45,46,47)/t23-,24+,28-,29-,30-,31-,32-,35-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1005.19 g/mol, XLogP of -4.13, 30 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 10102517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).