N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide

C24H40N6O3 — CID 54766921

IUPACN-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide
SMILESCCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C24H40N6O3/c1-6-24(7-2,30-20(31)16(3)4)22(33)29-19(14-11-15-27-23(25)26)21(32)28-17(5)18-12-9-8-10-13-18/h8-10,12-13,16-17,19H,6-7,11,14-15H2,1-5H3,(H,28,32)(H,29,33)(H,30,31)(H4,25,26,27)/t17-,19-/m0/s1
InChIKeyMLYMADLRBKQWIH-HKUYNNGSSA-N
MW460.62 g/mol
LogP1.73
Rot. Bonds13

About N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide

N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide (PubChem CID 54766921) has the molecular formula C24H40N6O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide.

Molecular Properties

Compound NameN-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide
PubChem CID54766921
Molecular FormulaC24H40N6O3
Molecular Weight460.62 g/mol
Exact Mass460.32
IUPAC NameN-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide
SMILESCCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C24H40N6O3/c1-6-24(7-2,30-20(31)16(3)4)22(33)29-19(14-11-15-27-23(25)26)21(32)28-17(5)18-12-9-8-10-13-18/h8-10,12-13,16-17,19H,6-7,11,14-15H2,1-5H3,(H,28,32)(H,29,33)(H,30,31)(H4,25,26,27)/t17-,19-/m0/s1
InChIKeyMLYMADLRBKQWIH-HKUYNNGSSA-N
XLogP1.73
TPSA151.70 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide
CID 102509163
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-(2-phenylpropan-2-yl)pentanamide
CID 70140862
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-(2-phenylpropan-2-yl)pentanamide;hydrochloride
CID 141009397
(2S)-5-(diaminomethylideneamino)-2-[1-(4-hydroxyphenyl)ethylamino]pentanoic acid
CID 70140181
(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)(113C)pentanoyl]amino]propanoic acid
CID 67030984
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoic acid
CID 175897562
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoic acid
CID 10359590
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid
CID 54005681
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
2-[[5-(diaminomethylideneamino)-2-[[2-(2-diazenylphenyl)acetyl]amino]pentanoyl]amino]propanoic acid
CID 169493567

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide?
The IUPAC name of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide (CID 54766921) is N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide.
What is the SMILES notation for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide?
The canonical SMILES for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide is CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide?
The InChIKey is MLYMADLRBKQWIH-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H40N6O3/c1-6-24(7-2,30-20(31)16(3)4)22(33)29-19(14-11-15-27-23(25)26)21(32)28-17(5)18-12-9-8-10-13-18/h8-10,12-13,16-17,19H,6-7,11,14-15H2,1-5H3,(H,28,32)(H,29,33)(H,30,31)(H4,25,26,27)/t17-,19-/m0/s1.
What are the key properties of N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide?
N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide has a molecular weight of 460.62 g/mol, XLogP of 1.73, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-2-ethyl-2-(2-methylpropanoylamino)butanamide is sourced from PubChem (CID 54766921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).