benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate

C31H40N4O4 — CID 70124586

IUPACbenzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCc1cccc2c1N(CC(=O)N1CCCCCCC1)C(=O)[C@@H](NC(=O)OCc1ccccc1)N=C2CC(C)C
InChIInChI=1S/C31H40N4O4/c1-22(2)19-26-25-16-12-13-23(3)28(25)35(20-27(36)34-17-10-5-4-6-11-18-34)30(37)29(32-26)33-31(38)39-21-24-14-8-7-9-15-24/h7-9,12-16,22,29H,4-6,10-11,17-21H2,1-3H3,(H,33,38)/t29-/m1/s1
InChIKeyXBIPXOWHHPKCQM-GDLZYMKVSA-N
MW532.69 g/mol
LogP5.22
Rot. Bonds7

About benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate

benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 70124586) has the molecular formula C31H40N4O4 and a molecular weight of 532.69 g/mol. Its IUPAC name is benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
PubChem CID70124586
Molecular FormulaC31H40N4O4
Molecular Weight532.69 g/mol
Exact Mass532.30
IUPAC Namebenzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESCc1cccc2c1N(CC(=O)N1CCCCCCC1)C(=O)[C@@H](NC(=O)OCc1ccccc1)N=C2CC(C)C
InChIInChI=1S/C31H40N4O4/c1-22(2)19-26-25-16-12-13-23(3)28(25)35(20-27(36)34-17-10-5-4-6-11-18-34)30(37)29(32-26)33-31(38)39-21-24-14-8-7-9-15-24/h7-9,12-16,22,29H,4-6,10-11,17-21H2,1-3H3,(H,33,38)/t29-/m1/s1
InChIKeyXBIPXOWHHPKCQM-GDLZYMKVSA-N
XLogP5.22
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[(dimethylamino)methyl]-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 10741659
benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10323557
ethyl 2-[(3S)-9-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-5-propan-2-yl-3H-1,4-benzodiazepin-1-yl]acetate
CID 70124394
ethyl 2-[(3S)-5,9-dimethyl-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetate
CID 70126744
2-amino-N-[(3S)-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-phenylpropanamide
CID 70126250
1-[1-[2-(azepan-1-yl)-2-oxoethyl]-5,9-dimethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10624390
4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 53200592
benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 22354571
benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 135503838
[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]methyl acetate
CID 10721587
2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 19081355
(3R)-3-amino-1-(2-cyclohexyl-2-oxoethyl)-5-ethyl-9-methyl-3H-1,4-benzodiazepin-2-one
CID 10545199

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate (CID 70124586) is benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate is Cc1cccc2c1N(CC(=O)N1CCCCCCC1)C(=O)[C@@H](NC(=O)OCc1ccccc1)N=C2CC(C)C.
What is the InChIKey of benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is XBIPXOWHHPKCQM-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H40N4O4/c1-22(2)19-26-25-16-12-13-23(3)28(25)35(20-27(36)34-17-10-5-4-6-11-18-34)30(37)29(32-26)33-31(38)39-21-24-14-8-7-9-15-24/h7-9,12-16,22,29H,4-6,10-11,17-21H2,1-3H3,(H,33,38)/t29-/m1/s1.
What are the key properties of benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate?
benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 532.69 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-[2-(azocan-1-yl)-2-oxoethyl]-9-methyl-5-(2-methylpropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 70124586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).