(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

C27H25BrN4O3 — CID 70144574

IUPAC(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cccc(Br)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H25BrN4O3/c1-17(29-23(33)16-18-9-8-12-20(28)15-18)26(34)31-25-27(35)32(2)22-14-7-6-13-21(22)24(30-25)19-10-4-3-5-11-19/h3-15,17,25H,16H2,1-2H3,(H,29,33)(H,31,34)/t17-,25+/m0/s1
InChIKeyKKEUGNUDCWTXDC-SSOJOUAXSA-N
MW533.43 g/mol
LogP3.45
Rot. Bonds6

About (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 70144574) has the molecular formula C27H25BrN4O3 and a molecular weight of 533.43 g/mol. Its IUPAC name is (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID70144574
Molecular FormulaC27H25BrN4O3
Molecular Weight533.43 g/mol
Exact Mass532.11
IUPAC Name(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESC[C@H](NC(=O)Cc1cccc(Br)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H25BrN4O3/c1-17(29-23(33)16-18-9-8-12-20(28)15-18)26(34)31-25-27(35)32(2)22-14-7-6-13-21(22)24(30-25)19-10-4-3-5-11-19/h3-15,17,25H,16H2,1-2H3,(H,29,33)(H,31,34)/t17-,25+/m0/s1
InChIKeyKKEUGNUDCWTXDC-SSOJOUAXSA-N
XLogP3.45
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 70144574) is (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is C[C@H](NC(=O)Cc1cccc(Br)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is KKEUGNUDCWTXDC-SSOJOUAXSA-N. The full InChI is InChI=1S/C27H25BrN4O3/c1-17(29-23(33)16-18-9-8-12-20(28)15-18)26(34)31-25-27(35)32(2)22-14-7-6-13-21(22)24(30-25)19-10-4-3-5-11-19/h3-15,17,25H,16H2,1-2H3,(H,29,33)(H,31,34)/t17-,25+/m0/s1.
What are the key properties of (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 533.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 70144574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).