(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C17H26N6O3 — CID 71450063

IUPAC(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C17H26N6O3/c1-11(24)22-13(8-5-9-21-17(19)20)16(26)23-14(15(18)25)10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3,(H2,18,25)(H,22,24)(H,23,26)(H4,19,20,21)/t13-,14+/m1/s1
InChIKeyLVUYIEJZQHIBNE-KGLIPLIRSA-N
MW362.43 g/mol
LogP-1.24
Rot. Bonds10

About (2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 71450063) has the molecular formula C17H26N6O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID71450063
Molecular FormulaC17H26N6O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C17H26N6O3/c1-11(24)22-13(8-5-9-21-17(19)20)16(26)23-14(15(18)25)10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3,(H2,18,25)(H,22,24)(H,23,26)(H4,19,20,21)/t13-,14+/m1/s1
InChIKeyLVUYIEJZQHIBNE-KGLIPLIRSA-N
XLogP-1.24
TPSA165.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 5-1.24
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

(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 10461566
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 14999608
(2S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 89117809
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 71351186
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 175818781
2-[[2-acetamido-3-(4-hydroxy-3-methylphenyl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide
CID 129215763
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-sulfanylacetyl)amino]pentanamide
CID 46882491
(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 94864176
(2R)-2-amino-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 5288104
(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 11083009
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 21121492

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 71450063) is (2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is LVUYIEJZQHIBNE-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H26N6O3/c1-11(24)22-13(8-5-9-21-17(19)20)16(26)23-14(15(18)25)10-12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-10H2,1H3,(H2,18,25)(H,22,24)(H,23,26)(H4,19,20,21)/t13-,14+/m1/s1.
What are the key properties of (2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 362.43 g/mol, XLogP of -1.24, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 71450063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).