(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid

C39H66N10O9 — CID 73211811

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 73211811) has the molecular formula C39H66N10O9 and a molecular weight of 819.02 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 73211811
• Molecular Formula: C39H66N10O9
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.50
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: CCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)O
• InChI: InChI=1S/C39H66N10O9/c1-6-7-15-29(38(57)58)47-31(50)22-45-35(54)28(16-17-32(51)52)48-36(55)30(20-25-12-9-8-10-13-25)44-21-26(19-23(2)3)46-37(56)33(24(4)5)49-34(53)27(40)14-11-18-43-39(41)42/h8-10,12-13,23-24,26-30,33,44H,6-7,11,14-22,40H2,1-5H3,(H,45,54)(H,46,56)(H,47,50)(H,48,55)(H,49,53)(H,51,52)(H,57,58)(H4,41,42,43)/t26-,27-,28-,29-,30-,33-/m0/s1
• InChIKey: HQNGZWWMGFWVOO-HLYNNXGTSA-N
• XLogP: -0.53
• TPSA: 322.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.02
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid (CID 73211811) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is HQNGZWWMGFWVOO-HLYNNXGTSA-N. The full InChI is InChI=1S/C39H66N10O9/c1-6-7-15-29(38(57)58)47-31(50)22-45-35(54)28(16-17-32(51)52)48-36(55)30(20-25-12-9-8-10-13-25)44-21-26(19-23(2)3)46-37(56)33(24(4)5)49-34(53)27(40)14-11-18-43-39(41)42/h8-10,12-13,23-24,26-30,33,44H,6-7,11,14-22,40H2,1-5H3,(H,45,54)(H,46,56)(H,47,50)(H,48,55)(H,49,53)(H,51,52)(H,57,58)(H4,41,42,43)/t26-,27-,28-,29-,30-,33-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 819.02 g/mol, XLogP of -0.53, 29 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 73211811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).