N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide

C31H53N11O5 — CID 6857723

IUPACN-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
SMILESCCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C31H53N11O5/c1-2-3-14-23(40-26(44)21-11-5-4-6-12-21)28(46)41-24(15-7-8-17-32)29(47)42-25(16-10-19-38-31(35)36)27(45)39-22(20-43)13-9-18-37-30(33)34/h4-6,11-12,20,22-25H,2-3,7-10,13-19,32H2,1H3,(H,39,45)(H,40,44)(H,41,46)(H,42,47)(H4,33,34,37)(H4,35,36,38)/t22-,23-,24-,25-/m0/s1
InChIKeySYXUZVGQAZAZDV-QORCZRPOSA-N
MW659.84 g/mol
LogP-1.14
Rot. Bonds24

About N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide

N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide (PubChem CID 6857723) has the molecular formula C31H53N11O5 and a molecular weight of 659.84 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
PubChem CID6857723
Molecular FormulaC31H53N11O5
Molecular Weight659.84 g/mol
Exact Mass659.42
IUPAC NameN-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
SMILESCCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C31H53N11O5/c1-2-3-14-23(40-26(44)21-11-5-4-6-12-21)28(46)41-24(15-7-8-17-32)29(47)42-25(16-10-19-38-31(35)36)27(45)39-22(20-43)13-9-18-37-30(33)34/h4-6,11-12,20,22-25H,2-3,7-10,13-19,32H2,1H3,(H,39,45)(H,40,44)(H,41,46)(H,42,47)(H4,33,34,37)(H4,35,36,38)/t22-,23-,24-,25-/m0/s1
InChIKeySYXUZVGQAZAZDV-QORCZRPOSA-N
XLogP-1.14
TPSA288.29 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.84
LogP ≤ 5-1.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide (CID 6857723) is N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide is CCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide?
The InChIKey is SYXUZVGQAZAZDV-QORCZRPOSA-N. The full InChI is InChI=1S/C31H53N11O5/c1-2-3-14-23(40-26(44)21-11-5-4-6-12-21)28(46)41-24(15-7-8-17-32)29(47)42-25(16-10-19-38-31(35)36)27(45)39-22(20-43)13-9-18-37-30(33)34/h4-6,11-12,20,22-25H,2-3,7-10,13-19,32H2,1H3,(H,39,45)(H,40,44)(H,41,46)(H,42,47)(H4,33,34,37)(H4,35,36,38)/t22-,23-,24-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide?
N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide has a molecular weight of 659.84 g/mol, XLogP of -1.14, 24 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide is sourced from PubChem (CID 6857723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).