N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide

C34H31N5O3 — CID 54477602

IUPACN-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESO=C(CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)[C@H](c2ccccc2)Nc2ccccc21)NCCc1ccccc1
InChIInChI=1S/C34H31N5O3/c40-30(35-20-19-23-11-3-1-4-12-23)22-39-29-18-10-9-17-27(29)37-31(24-13-5-2-6-14-24)32(34(39)42)38-33(41)28-21-25-15-7-8-16-26(25)36-28/h1-18,21,31-32,36-37H,19-20,22H2,(H,35,40)(H,38,41)/t31-,32+/m0/s1
InChIKeyXMRPPQWMGYCQEF-AJQTZOPKSA-N
MW557.65 g/mol
LogP4.83
Rot. Bonds8

About N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide

N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide (PubChem CID 54477602) has the molecular formula C34H31N5O3 and a molecular weight of 557.65 g/mol. Its IUPAC name is N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide
PubChem CID54477602
Molecular FormulaC34H31N5O3
Molecular Weight557.65 g/mol
Exact Mass557.24
IUPAC NameN-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide
SMILESO=C(CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)[C@H](c2ccccc2)Nc2ccccc21)NCCc1ccccc1
InChIInChI=1S/C34H31N5O3/c40-30(35-20-19-23-11-3-1-4-12-23)22-39-29-18-10-9-17-27(29)37-31(24-13-5-2-6-14-24)32(34(39)42)38-33(41)28-21-25-15-7-8-16-26(25)36-28/h1-18,21,31-32,36-37H,19-20,22H2,(H,35,40)(H,38,41)/t31-,32+/m0/s1
InChIKeyXMRPPQWMGYCQEF-AJQTZOPKSA-N
XLogP4.83
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide (CID 54477602) is N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide is O=C(CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)[C@H](c2ccccc2)Nc2ccccc21)NCCc1ccccc1.
What is the InChIKey of N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
The InChIKey is XMRPPQWMGYCQEF-AJQTZOPKSA-N. The full InChI is InChI=1S/C34H31N5O3/c40-30(35-20-19-23-11-3-1-4-12-23)22-39-29-18-10-9-17-27(29)37-31(24-13-5-2-6-14-24)32(34(39)42)38-33(41)28-21-25-15-7-8-16-26(25)36-28/h1-18,21,31-32,36-37H,19-20,22H2,(H,35,40)(H,38,41)/t31-,32+/m0/s1.
What are the key properties of N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide?
N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 557.65 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-oxo-5-[2-oxo-2-(2-phenylethylamino)ethyl]-2-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 54477602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).