N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide

C28H30N4O3S — CID 22984536

IUPACN-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide
SMILESC[C@H](NC(=O)CCCCc1cccs1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H30N4O3S/c1-19(29-24(33)17-9-6-13-21-14-10-18-36-21)27(34)31-26-28(35)32(2)23-16-8-7-15-22(23)25(30-26)20-11-4-3-5-12-20/h3-5,7-8,10-12,14-16,18-19,26H,6,9,13,17H2,1-2H3,(H,29,33)(H,31,34)/t19-,26+/m0/s1
InChIKeyMGFWBWMEMPVXRG-AFMDSPMNSA-N
MW502.64 g/mol
LogP3.92
Rot. Bonds9

About N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide

N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide (PubChem CID 22984536) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide
PubChem CID22984536
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC NameN-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide
SMILESC[C@H](NC(=O)CCCCc1cccs1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H30N4O3S/c1-19(29-24(33)17-9-6-13-21-14-10-18-36-21)27(34)31-26-28(35)32(2)23-16-8-7-15-22(23)25(30-26)20-11-4-3-5-12-20/h3-5,7-8,10-12,14-16,18-19,26H,6,9,13,17H2,1-2H3,(H,29,33)(H,31,34)/t19-,26+/m0/s1
InChIKeyMGFWBWMEMPVXRG-AFMDSPMNSA-N
XLogP3.92
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide?
The IUPAC name of N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide (CID 22984536) is N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide.
What is the SMILES notation for N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide?
The canonical SMILES for N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide is C[C@H](NC(=O)CCCCc1cccs1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide?
The InChIKey is MGFWBWMEMPVXRG-AFMDSPMNSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-19(29-24(33)17-9-6-13-21-14-10-18-36-21)27(34)31-26-28(35)32(2)23-16-8-7-15-22(23)25(30-26)20-11-4-3-5-12-20/h3-5,7-8,10-12,14-16,18-19,26H,6,9,13,17H2,1-2H3,(H,29,33)(H,31,34)/t19-,26+/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide?
N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide has a molecular weight of 502.64 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-5-thiophen-2-ylpentanamide is sourced from PubChem (CID 22984536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).