[4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C24H39N5O5 — CID 146232268

IUPAC[4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(C)CC(=O)NC(CCCN)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(N)=O)C(C)C)cc1
InChIInChI=1S/C24H39N5O5/c1-15(2)13-20(30)28-19(7-6-12-25)23(32)27-18-10-8-17(9-11-18)14-34-24(33)29(5)21(16(3)4)22(26)31/h8-11,15-16,19,21H,6-7,12-14,25H2,1-5H3,(H2,26,31)(H,27,32)(H,28,30)/t19?,21-/m0/s1
InChIKeyVYHAXWNTNWAFEN-QWAKEFERSA-N
MW477.61 g/mol
LogP1.97
Rot. Bonds13

About [4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 146232268) has the molecular formula C24H39N5O5 and a molecular weight of 477.61 g/mol. Its IUPAC name is [4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name[4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
PubChem CID146232268
Molecular FormulaC24H39N5O5
Molecular Weight477.61 g/mol
Exact Mass477.30
IUPAC Name[4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(C)CC(=O)NC(CCCN)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(N)=O)C(C)C)cc1
InChIInChI=1S/C24H39N5O5/c1-15(2)13-20(30)28-19(7-6-12-25)23(32)27-18-10-8-17(9-11-18)14-34-24(33)29(5)21(16(3)4)22(26)31/h8-11,15-16,19,21H,6-7,12-14,25H2,1-5H3,(H2,26,31)(H,27,32)(H,28,30)/t19?,21-/m0/s1
InChIKeyVYHAXWNTNWAFEN-QWAKEFERSA-N
XLogP1.97
TPSA156.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate 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

[4-[[(2S)-2-[(2-aminoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-(methylideneamino)-1-oxobutan-2-yl]carbamate
CID 155188109
[4-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 167189463
[4-[[(2S)-5-(carbamoylamino)-2-(methylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[(2S)-3-methyl-1-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 155467640
(2S)-5-(carbamoylamino)-N-[4-[[hydroxy-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]methoxy]methyl]phenyl]-2-(3-methylbutanoylamino)pentanamide
CID 167248692
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dihydroxy-3-pentan-3-ylsulfanylpyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylcarbamate
CID 123780695
[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-azidopropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 135219510
[4-[[(2S)-2-[[(2S)-2-(2-acetylhydrazinyl)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-amino-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 170006728
[4-(4-methylpentanoylamino)phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 143795462
[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
2-acetamido-6-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 146383034
(2S)-5-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[[methyl-[2-(methylamino)ethyl]amino]oxymethyl]phenyl]pentanamide
CID 118268096
[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane
CID 178057643

Frequently Asked Questions

What is the IUPAC name of [4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of [4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 146232268) is [4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for [4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for [4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC(C)CC(=O)NC(CCCN)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(N)=O)C(C)C)cc1.
What is the InChIKey of [4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is VYHAXWNTNWAFEN-QWAKEFERSA-N. The full InChI is InChI=1S/C24H39N5O5/c1-15(2)13-20(30)28-19(7-6-12-25)23(32)27-18-10-8-17(9-11-18)14-34-24(33)29(5)21(16(3)4)22(26)31/h8-11,15-16,19,21H,6-7,12-14,25H2,1-5H3,(H2,26,31)(H,27,32)(H,28,30)/t19?,21-/m0/s1.
What are the key properties of [4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
[4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 477.61 g/mol, XLogP of 1.97, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 146232268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).