N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide

C29H36BrN3O3 — CID 101380321

IUPACN-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide
SMILESC#CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C29H36BrN3O3/c1-4-5-6-10-16-27(34)32-26(19-22-12-8-7-9-13-22)29(36)33-25(17-21(2)3)28(35)31-20-23-14-11-15-24(30)18-23/h1,7-9,11-15,18,21,25-26H,5-6,10,16-17,19-20H2,2-3H3,(H,31,35)(H,32,34)(H,33,36)/t25-,26-/m0/s1
InChIKeyOEOAEMXNTHKFDT-UIOOFZCWSA-N
MW554.53 g/mol
LogP4.52
Rot. Bonds14

About N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide

N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide (PubChem CID 101380321) has the molecular formula C29H36BrN3O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide
PubChem CID101380321
Molecular FormulaC29H36BrN3O3
Molecular Weight554.53 g/mol
Exact Mass553.19
IUPAC NameN-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide
SMILESC#CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(Br)c1
InChIInChI=1S/C29H36BrN3O3/c1-4-5-6-10-16-27(34)32-26(19-22-12-8-7-9-13-22)29(36)33-25(17-21(2)3)28(35)31-20-23-14-11-15-24(30)18-23/h1,7-9,11-15,18,21,25-26H,5-6,10,16-17,19-20H2,2-3H3,(H,31,35)(H,32,34)(H,33,36)/t25-,26-/m0/s1
InChIKeyOEOAEMXNTHKFDT-UIOOFZCWSA-N
XLogP4.52
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-(prop-2-enylamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide
CID 102178838
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11534588
(2S)-4-methyl-N-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]-2-[[(2S)-2-(pent-4-ynoylamino)-3-phenylpropanoyl]amino]pentanamide
CID 102178832
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
N-[1-(3-bromophenyl)ethyl]hept-6-ynamide
CID 113349514
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10416675
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11764995
(2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid
CID 139251442
2-(3-bromophenyl)-N-hex-5-ynylacetamide
CID 103757951
ethyl (2S)-6-amino-2-[[(2R)-2-(hex-5-ynoylamino)-3-phenylpropanoyl]amino]hexanoate
CID 146283387
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11991854
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide (CID 101380321) is N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide is C#CCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(Br)c1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide?
The InChIKey is OEOAEMXNTHKFDT-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H36BrN3O3/c1-4-5-6-10-16-27(34)32-26(19-22-12-8-7-9-13-22)29(36)33-25(17-21(2)3)28(35)31-20-23-14-11-15-24(30)18-23/h1,7-9,11-15,18,21,25-26H,5-6,10,16-17,19-20H2,2-3H3,(H,31,35)(H,32,34)(H,33,36)/t25-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide?
N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide has a molecular weight of 554.53 g/mol, XLogP of 4.52, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[(3-bromophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hept-6-ynamide is sourced from PubChem (CID 101380321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).