[6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate

C26H38BrN5O7 — CID 145163692

IUPAC[6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate
SMILESC=C(CBr)C(=O)OCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C)c(OC)c1
InChIInChI=1S/C26H38BrN5O7/c1-17-10-11-19(14-21(17)38-3)31-24(35)20(8-7-12-29-26(28)37)32-23(34)16-30-22(33)9-5-4-6-13-39-25(36)18(2)15-27/h10-11,14,20H,2,4-9,12-13,15-16H2,1,3H3,(H,30,33)(H,31,35)(H,32,34)(H3,28,29,37)
InChIKeyVLTJXWOVEQBPGU-UHFFFAOYSA-N
MW612.52 g/mol
LogP2.05
Rot. Bonds18

About [6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate

[6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate (PubChem CID 145163692) has the molecular formula C26H38BrN5O7 and a molecular weight of 612.52 g/mol. Its IUPAC name is [6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate.

Molecular Properties

Compound Name[6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate
PubChem CID145163692
Molecular FormulaC26H38BrN5O7
Molecular Weight612.52 g/mol
Exact Mass611.20
IUPAC Name[6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate
SMILESC=C(CBr)C(=O)OCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C)c(OC)c1
InChIInChI=1S/C26H38BrN5O7/c1-17-10-11-19(14-21(17)38-3)31-24(35)20(8-7-12-29-26(28)37)32-23(34)16-30-22(33)9-5-4-6-13-39-25(36)18(2)15-27/h10-11,14,20H,2,4-9,12-13,15-16H2,1,3H3,(H,30,33)(H,31,35)(H,32,34)(H3,28,29,37)
InChIKeyVLTJXWOVEQBPGU-UHFFFAOYSA-N
XLogP2.05
TPSA177.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.52
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate 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-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-fluorophenyl]carbamic acid
CID 167296200
[6-[[2-[[5-(carbamoylamino)-1-[(5-methylquinolin-8-yl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate
CID 145163828
(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-chlorobenzoyl]-methylamino]propanoic acid
CID 145163666
N-[2-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-2-oxoethyl]-8-oxononanamide
CID 168954345
(2S)-2-[[4-[[2-[[2-[6-[2-(bromomethyl)prop-2-enoyloxy]heptanoylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoic acid
CID 145163663
N-[2-[[(2S)-1-[4-[(6-acetamidohexanoylamino)oxymethyl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-oxohexanamide
CID 138527336
N-[(2R)-1-[3-[[2-[3-[[2-[3-(2-aminoethylcarbamoyl)-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-2-oxoethyl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-[[2-(5-aminopentanoylamino)acetyl]amino]-2-methoxybenzamide
CID 131994745
[4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid
CID 167296223
N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide
CID 131994598
6-[[3-bromo-2-(bromomethyl)propanoyl]amino]-N-[2-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]hexanamide
CID 139458300
N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-5-(5-aminopentanoylamino)-2-methoxybenzamide
CID 53339927
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate
CID 154940487

Frequently Asked Questions

What is the IUPAC name of [6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate?
The IUPAC name of [6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate (CID 145163692) is [6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate.
What is the SMILES notation for [6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate?
The canonical SMILES for [6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate is C=C(CBr)C(=O)OCCCCCC(=O)NCC(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(C)c(OC)c1.
What is the InChIKey of [6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate?
The InChIKey is VLTJXWOVEQBPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BrN5O7/c1-17-10-11-19(14-21(17)38-3)31-24(35)20(8-7-12-29-26(28)37)32-23(34)16-30-22(33)9-5-4-6-13-39-25(36)18(2)15-27/h10-11,14,20H,2,4-9,12-13,15-16H2,1,3H3,(H,30,33)(H,31,35)(H,32,34)(H3,28,29,37).
What are the key properties of [6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate?
[6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate has a molecular weight of 612.52 g/mol, XLogP of 2.05, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-[[5-(carbamoylamino)-1-(3-methoxy-4-methylanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexyl] 2-(bromomethyl)prop-2-enoate is sourced from PubChem (CID 145163692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).