(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid

C45H68N10O8 — CID 10260077

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid (PubChem CID 10260077) has the molecular formula C45H68N10O8 and a molecular weight of 877.10 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
• PubChem CID: 10260077
• Molecular Formula: C45H68N10O8
• Molecular Weight: 877.10 g/mol
• Exact Mass: 876.52
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
• SMILES: CC(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C1CCCCC1
• InChI: InChI=1S/C45H68N10O8/c1-28(2)37(55-43(61)38(50-29(3)56)32-20-11-6-12-21-32)42(60)51-33(23-15-25-49-45(47)48)39(57)53-36(27-31-18-9-5-10-19-31)41(59)54-35(26-30-16-7-4-8-17-30)40(58)52-34(44(62)63)22-13-14-24-46/h4-5,7-10,16-19,28,32-38H,6,11-15,20-27,46H2,1-3H3,(H,50,56)(H,51,60)(H,52,58)(H,53,57)(H,54,59)(H,55,61)(H,62,63)(H4,47,48,49)/t33-,34-,35-,36-,37-,38?/m0/s1
• InChIKey: MMCGMWBWPSFHRT-QNANCSRVSA-N
• XLogP: 0.90
• TPSA: 302.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.10
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid (CID 10260077) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid is CC(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C1CCCCC1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid?

The InChIKey is MMCGMWBWPSFHRT-QNANCSRVSA-N. The full InChI is InChI=1S/C45H68N10O8/c1-28(2)37(55-43(61)38(50-29(3)56)32-20-11-6-12-21-32)42(60)51-33(23-15-25-49-45(47)48)39(57)53-36(27-31-18-9-5-10-19-31)41(59)54-35(26-30-16-7-4-8-17-30)40(58)52-34(44(62)63)22-13-14-24-46/h4-5,7-10,16-19,28,32-38H,6,11-15,20-27,46H2,1-3H3,(H,50,56)(H,51,60)(H,52,58)(H,53,57)(H,54,59)(H,55,61)(H,62,63)(H4,47,48,49)/t33-,34-,35-,36-,37-,38?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid has a molecular weight of 877.10 g/mol, XLogP of 0.90, 26 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid is sourced from PubChem (CID 10260077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).