6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

C23H42BrN5O5 — CID 153350043

IUPAC6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
SMILESCC(C)C(NC(=O)CCCCCNC(=O)CBr)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C(C)(C)C
InChIInChI=1S/C23H42BrN5O5/c1-15(2)19(29-17(30)11-7-6-8-12-26-18(31)14-24)21(33)28-16(20(32)23(3,4)5)10-9-13-27-22(25)34/h15-16,19H,6-14H2,1-5H3,(H,26,31)(H,28,33)(H,29,30)(H3,25,27,34)/t16-,19?/m0/s1
InChIKeyOUUBHRZUFZOARJ-UCFFOFKASA-N
MW548.52 g/mol
LogP1.75
Rot. Bonds16

About 6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 153350043) has the molecular formula C23H42BrN5O5 and a molecular weight of 548.52 g/mol. Its IUPAC name is 6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

Compound Name6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
PubChem CID153350043
Molecular FormulaC23H42BrN5O5
Molecular Weight548.52 g/mol
Exact Mass547.24
IUPAC Name6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
SMILESCC(C)C(NC(=O)CCCCCNC(=O)CBr)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C(C)(C)C
InChIInChI=1S/C23H42BrN5O5/c1-15(2)19(29-17(30)11-7-6-8-12-26-18(31)14-24)21(33)28-16(20(32)23(3,4)5)10-9-13-27-22(25)34/h15-16,19H,6-14H2,1-5H3,(H,26,31)(H,28,33)(H,29,30)(H3,25,27,34)/t16-,19?/m0/s1
InChIKeyOUUBHRZUFZOARJ-UCFFOFKASA-N
XLogP1.75
TPSA159.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.52
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide with MolForge

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Related Compounds

N-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4,4-dimethylpentanamide
CID 134167238
6-[2-(bromomethyl)prop-2-enoylamino]-N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 130267244
N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-2-[5-[(2-chloroacetyl)amino]pentanoylamino]-3-methylbutanamide
CID 142572271
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 130266917
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
CID 129102432
[7-[[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-7-oxoheptan-2-yl] 3-bromo-2-(bromomethyl)propanoate
CID 122597124
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177817
ethyl 7-[[(2S)-1-[[(2S)-1-[4-(bromomethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-oxoheptanoate
CID 135339909
5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid
CID 146255549
(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 174111925
[4-[[(2S,5R)-5-[6-[(2-bromoacetyl)amino]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157441864
N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-3-methyl-2-(2-methylnonan-2-ylamino)butanamide
CID 129103746

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
The IUPAC name of 6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (CID 153350043) is 6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.
What is the SMILES notation for 6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
The canonical SMILES for 6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is CC(C)C(NC(=O)CCCCCNC(=O)CBr)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C(C)(C)C.
What is the InChIKey of 6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
The InChIKey is OUUBHRZUFZOARJ-UCFFOFKASA-N. The full InChI is InChI=1S/C23H42BrN5O5/c1-15(2)19(29-17(30)11-7-6-8-12-26-18(31)14-24)21(33)28-16(20(32)23(3,4)5)10-9-13-27-22(25)34/h15-16,19H,6-14H2,1-5H3,(H,26,31)(H,28,33)(H,29,30)(H3,25,27,34)/t16-,19?/m0/s1.
What are the key properties of 6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?
6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 548.52 g/mol, XLogP of 1.75, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-bromoacetyl)amino]-N-[1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 153350043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).