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

C25H43N9O4 — CID 24971356

IUPAC2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
SMILESNCCCC[C@H](NC(=O)c1ccccc1N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C25H43N9O4/c26-13-5-3-11-20(23(37)32-17(16-35)8-7-15-31-25(29)30)34-24(38)21(12-4-6-14-27)33-22(36)18-9-1-2-10-19(18)28/h1-2,9-10,16-17,20-21H,3-8,11-15,26-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t17-,20-,21-/m0/s1
InChIKeyODVJWTNVNKSNDC-YYWHXJBOSA-N
MW533.68 g/mol
LogP-1.15
Rot. Bonds19

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

2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide (PubChem CID 24971356) has the molecular formula C25H43N9O4 and a molecular weight of 533.68 g/mol. Its IUPAC name is 2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide.

Molecular Properties

Compound Name2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
PubChem CID24971356
Molecular FormulaC25H43N9O4
Molecular Weight533.68 g/mol
Exact Mass533.34
IUPAC Name2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide
SMILESNCCCC[C@H](NC(=O)c1ccccc1N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C25H43N9O4/c26-13-5-3-11-20(23(37)32-17(16-35)8-7-15-31-25(29)30)34-24(38)21(12-4-6-14-27)33-22(36)18-9-1-2-10-19(18)28/h1-2,9-10,16-17,20-21H,3-8,11-15,26-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t17-,20-,21-/m0/s1
InChIKeyODVJWTNVNKSNDC-YYWHXJBOSA-N
XLogP-1.15
TPSA246.83 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 5-1.15
H-Bond Donors ≤ 58
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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

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Related Compounds

(2S)-N-[5-carbamimidamido-1-oxo-1-(4-oxo-3,4-dihydroquinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 135559080
(2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pentyl]-2-(phenylformamido)hexanamide
CID 24971353
2-Amino-N-(2-oxo-3-piperidinyl)benzamide
CID 577652
2-amino-N-(2-oxoazepan-3-yl)benzamide
CID 2799711
Versicotide C
CID 101888577
Bz-Nle-Lys-Arg-Arg-H
CID 6857723
4(1H)-Quinazolinone, 2-(((5-ethyl-1,2-dihydro-6-methyl-2-oxo-3-pyridinyl)amino)methyl)-
CID 135402732
N~1~-benzyl-N~1~-methyl-N~3~-[(4-oxoquinazolin-3(4H)-yl)acetyl]-beta-alaninamide
CID 3242457
Bz-Ala-Lys-Arg-Arg-H
CID 11974635
4-N-[2-(diethylamino)ethyl]-1-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-(pyrrolidin-1-yldiazenyl)benzene-1,4-dicarboxamide;hydrochloride
CID 45263881
H-2Abz-Arg-Gln-Asp-Arg-OH
CID 46918674
H-2Abz-Arg-Gln-Asp-Lys-OH
CID 46918753

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide?
The IUPAC name of 2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide (CID 24971356) is 2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide.
What is the SMILES notation for 2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide?
The canonical SMILES for 2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide is NCCCC[C@H](NC(=O)c1ccccc1N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of 2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide?
The InChIKey is ODVJWTNVNKSNDC-YYWHXJBOSA-N. The full InChI is InChI=1S/C25H43N9O4/c26-13-5-3-11-20(23(37)32-17(16-35)8-7-15-31-25(29)30)34-24(38)21(12-4-6-14-27)33-22(36)18-9-1-2-10-19(18)28/h1-2,9-10,16-17,20-21H,3-8,11-15,26-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t17-,20-,21-/m0/s1.
What are the key properties of 2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide?
2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide has a molecular weight of 533.68 g/mol, XLogP of -1.15, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]benzamide is sourced from PubChem (CID 24971356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).