(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide

C18H29N5O2 — CID 175262539

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide
SMILESCC[C@@H](C)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)c1ccccc1
InChIInChI=1S/C18H29N5O2/c1-3-12(2)15(16(24)13-8-5-4-6-9-13)23-17(25)14(19)10-7-11-22-18(20)21/h4-6,8-9,12,14-15H,3,7,10-11,19H2,1-2H3,(H,23,25)(H4,20,21,22)/t12-,14+,15-/m1/s1
InChIKeyGYIALSDLTIXFFV-VHDGCEQUSA-N
MW347.46 g/mol
LogP0.78
Rot. Bonds10

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide (PubChem CID 175262539) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide
PubChem CID175262539
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide
SMILESCC[C@@H](C)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)c1ccccc1
InChIInChI=1S/C18H29N5O2/c1-3-12(2)15(16(24)13-8-5-4-6-9-13)23-17(25)14(19)10-7-11-22-18(20)21/h4-6,8-9,12,14-15H,3,7,10-11,19H2,1-2H3,(H,23,25)(H4,20,21,22)/t12-,14+,15-/m1/s1
InChIKeyGYIALSDLTIXFFV-VHDGCEQUSA-N
XLogP0.78
TPSA136.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.78
H-Bond Donors ≤ 54
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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18245870
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46241044
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18245857
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 22651950
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18245886
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 18240945
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18245873
2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18245727
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11578869
(2S)-2-amino-N-[(2S)-1-[[(2R,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 73349115
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18244275
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18244301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide (CID 175262539) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide is CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide?
The InChIKey is GYIALSDLTIXFFV-VHDGCEQUSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-3-12(2)15(16(24)13-8-5-4-6-9-13)23-17(25)14(19)10-7-11-22-18(20)21/h4-6,8-9,12,14-15H,3,7,10-11,19H2,1-2H3,(H,23,25)(H4,20,21,22)/t12-,14+,15-/m1/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide has a molecular weight of 347.46 g/mol, XLogP of 0.78, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2R,3R)-3-methyl-1-oxo-1-phenylpentan-2-yl]pentanamide is sourced from PubChem (CID 175262539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).