(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide

C34H49N7O4 — CID 11549025

IUPAC(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@H](CNC(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C34H49N7O4/c1-23(2)20-28(33(45)41-29(24(3)4)22-38-30(42)18-17-25-12-7-5-8-13-25)40-32(44)27(16-11-19-37-34(35)36)39-31(43)21-26-14-9-6-10-15-26/h5-10,12-15,17-18,23-24,27-29H,11,16,19-22H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)(H4,35,36,37)/b18-17+/t27-,28+,29+/m0/s1
InChIKeyUFTGGGLERIJWII-SRZNSZEISA-N
MW619.81 g/mol
LogP2.27
Rot. Bonds18

About (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide

(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide (PubChem CID 11549025) has the molecular formula C34H49N7O4 and a molecular weight of 619.81 g/mol. Its IUPAC name is (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide
PubChem CID11549025
Molecular FormulaC34H49N7O4
Molecular Weight619.81 g/mol
Exact Mass619.38
IUPAC Name(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@H](CNC(=O)/C=C/c1ccccc1)C(C)C
InChIInChI=1S/C34H49N7O4/c1-23(2)20-28(33(45)41-29(24(3)4)22-38-30(42)18-17-25-12-7-5-8-13-25)40-32(44)27(16-11-19-37-34(35)36)39-31(43)21-26-14-9-6-10-15-26/h5-10,12-15,17-18,23-24,27-29H,11,16,19-22H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)(H4,35,36,37)/b18-17+/t27-,28+,29+/m0/s1
InChIKeyUFTGGGLERIJWII-SRZNSZEISA-N
XLogP2.27
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 52.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(3-phenylpropanoylamino)pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]pentanamide
CID 123890743
benzyl N-[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]carbamate
CID 66657849
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[methyl-[2-[[(2S)-3-methyl-1-(3-phenylprop-2-enoylamino)butan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate
CID 91400474
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-4-methyl-2-[[(2S)-1-phenyl-3-[[(E)-3-phenylprop-2-enoyl]amino]propan-2-yl]amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate
CID 24804481
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoic acid
CID 175897562
2-amino-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide
CID 66657922
benzyl N-[1-[[1-[[1-[(2-acetamido-3-phenylpropanoyl)amino]-3-methylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 59254232
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide
CID 10580540
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide
CID 24803644
(2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 45486345
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
CID 58877452
(2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
CID 58560099

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide?
The IUPAC name of (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide (CID 11549025) is (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide.
What is the SMILES notation for (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide?
The canonical SMILES for (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide is CC(C)C[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@H](CNC(=O)/C=C/c1ccccc1)C(C)C.
What is the InChIKey of (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide?
The InChIKey is UFTGGGLERIJWII-SRZNSZEISA-N. The full InChI is InChI=1S/C34H49N7O4/c1-23(2)20-28(33(45)41-29(24(3)4)22-38-30(42)18-17-25-12-7-5-8-13-25)40-32(44)27(16-11-19-37-34(35)36)39-31(43)21-26-14-9-6-10-15-26/h5-10,12-15,17-18,23-24,27-29H,11,16,19-22H2,1-4H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)(H4,35,36,37)/b18-17+/t27-,28+,29+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide?
(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide has a molecular weight of 619.81 g/mol, XLogP of 2.27, 18 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-methyl-N-[(2S)-3-methyl-1-[[(E)-3-phenylprop-2-enoyl]amino]butan-2-yl]pentanamide is sourced from PubChem (CID 11549025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).