N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

C34H32N6O4 — CID 21054574

IUPACN-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)N2Cc3ccc(C(=O)N[C@@H](Cc4cnc[nH]4)C(N)=O)n3Cc3ccccc32)cc1C
InChIInChI=1S/C34H32N6O4/c1-21-15-22(11-13-26(21)27-8-4-6-10-31(27)44-2)34(43)40-19-25-12-14-30(39(25)18-23-7-3-5-9-29(23)40)33(42)38-28(32(35)41)16-24-17-36-20-37-24/h3-15,17,20,28H,16,18-19H2,1-2H3,(H2,35,41)(H,36,37)(H,38,42)/t28-/m0/s1
InChIKeySSBWPHBVHRTUDM-NDEPHWFRSA-N
MW588.67 g/mol
LogP4.23
Rot. Bonds8

About N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide

N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (PubChem CID 21054574) has the molecular formula C34H32N6O4 and a molecular weight of 588.67 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
PubChem CID21054574
Molecular FormulaC34H32N6O4
Molecular Weight588.67 g/mol
Exact Mass588.25
IUPAC NameN-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)N2Cc3ccc(C(=O)N[C@@H](Cc4cnc[nH]4)C(N)=O)n3Cc3ccccc32)cc1C
InChIInChI=1S/C34H32N6O4/c1-21-15-22(11-13-26(21)27-8-4-6-10-31(27)44-2)34(43)40-19-25-12-14-30(39(25)18-23-7-3-5-9-29(23)40)33(42)38-28(32(35)41)16-24-17-36-20-37-24/h3-15,17,20,28H,16,18-19H2,1-2H3,(H2,35,41)(H,36,37)(H,38,42)/t28-/m0/s1
InChIKeySSBWPHBVHRTUDM-NDEPHWFRSA-N
XLogP4.23
TPSA135.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.67
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide (CID 21054574) is N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is COc1ccccc1-c1ccc(C(=O)N2Cc3ccc(C(=O)N[C@@H](Cc4cnc[nH]4)C(N)=O)n3Cc3ccccc32)cc1C.
What is the InChIKey of N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
The InChIKey is SSBWPHBVHRTUDM-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H32N6O4/c1-21-15-22(11-13-26(21)27-8-4-6-10-31(27)44-2)34(43)40-19-25-12-14-30(39(25)18-23-7-3-5-9-29(23)40)33(42)38-28(32(35)41)16-24-17-36-20-37-24/h3-15,17,20,28H,16,18-19H2,1-2H3,(H2,35,41)(H,36,37)(H,38,42)/t28-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide?
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide has a molecular weight of 588.67 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-[4-(2-methoxyphenyl)-3-methylbenzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 21054574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).