N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide

C29H41N5O3 — CID 91278523

IUPACN-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(CCc2ccccc2)NC(=O)C(N)CC(=O)C(=CCCN)CCN)cc1
InChIInChI=1S/C29H41N5O3/c1-20(2)22-11-13-24(14-12-22)28(36)33-27(15-10-21-7-4-3-5-8-21)34-29(37)25(32)19-26(35)23(16-18-31)9-6-17-30/h3-5,7-9,11-14,20,25,27H,6,10,15-19,30-32H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyVLIVZSGUAGOFOW-UHFFFAOYSA-N
MW507.68 g/mol
LogP2.53
Rot. Bonds15

About N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide

N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide (PubChem CID 91278523) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide
PubChem CID91278523
Molecular FormulaC29H41N5O3
Molecular Weight507.68 g/mol
Exact Mass507.32
IUPAC NameN-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NC(CCc2ccccc2)NC(=O)C(N)CC(=O)C(=CCCN)CCN)cc1
InChIInChI=1S/C29H41N5O3/c1-20(2)22-11-13-24(14-12-22)28(36)33-27(15-10-21-7-4-3-5-8-21)34-29(37)25(32)19-26(35)23(16-18-31)9-6-17-30/h3-5,7-9,11-14,20,25,27H,6,10,15-19,30-32H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyVLIVZSGUAGOFOW-UHFFFAOYSA-N
XLogP2.53
TPSA153.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide 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

2,5-diamino-N-[3-phenyl-1-[1-(4-propan-2-ylphenyl)ethenylamino]propyl]pentanamide
CID 143988274
2-amino-4-phenyl-N-propan-2-ylbutanamide
CID 114924577
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
CID 104984129
N-(1-phenylpropyl)-4-propan-2-ylbenzamide
CID 17327920
N-(4-phenylbutan-2-yl)-4-sulfanylbenzamide
CID 107026940
(2S)-2-amino-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 81355557
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
4-(carbamoylamino)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 26013431
4-chloro-N-[4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]benzamide
CID 55334565
(2S)-2-amino-N-(4-hydroxybutan-2-yl)-4-phenylbutanamide
CID 104984748
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide (CID 91278523) is N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NC(CCc2ccccc2)NC(=O)C(N)CC(=O)C(=CCCN)CCN)cc1.
What is the InChIKey of N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide?
The InChIKey is VLIVZSGUAGOFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O3/c1-20(2)22-11-13-24(14-12-22)28(36)33-27(15-10-21-7-4-3-5-8-21)34-29(37)25(32)19-26(35)23(16-18-31)9-6-17-30/h3-5,7-9,11-14,20,25,27H,6,10,15-19,30-32H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide?
N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide has a molecular weight of 507.68 g/mol, XLogP of 2.53, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2,8-diamino-5-(2-aminoethyl)-4-oxooct-5-enoyl]amino]-3-phenylpropyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 91278523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).