(2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide

C27H40N4O3 — CID 69285302

IUPAC(2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
SMILESCCCC[C@H](O)[C@@H](CC1CC1)C(=O)N[C@H]1N=C(N2CCCCCC2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H40N4O3/c1-3-4-13-23(32)21(18-19-14-15-19)26(33)29-24-27(34)30(2)22-12-8-7-11-20(22)25(28-24)31-16-9-5-6-10-17-31/h7-8,11-12,19,21,23-24,32H,3-6,9-10,13-18H2,1-2H3,(H,29,33)/t21-,23+,24-/m1/s1
InChIKeySQMHGSLMIBZTQO-YFNKSVMNSA-N
MW468.64 g/mol
LogP3.70
Rot. Bonds8

About (2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide

(2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide (PubChem CID 69285302) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is (2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide.

Molecular Properties

Compound Name(2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
PubChem CID69285302
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name(2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
SMILESCCCC[C@H](O)[C@@H](CC1CC1)C(=O)N[C@H]1N=C(N2CCCCCC2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H40N4O3/c1-3-4-13-23(32)21(18-19-14-15-19)26(33)29-24-27(34)30(2)22-12-8-7-11-20(22)25(28-24)31-16-9-5-6-10-17-31/h7-8,11-12,19,21,23-24,32H,3-6,9-10,13-18H2,1-2H3,(H,29,33)/t21-,23+,24-/m1/s1
InChIKeySQMHGSLMIBZTQO-YFNKSVMNSA-N
XLogP3.70
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The IUPAC name of (2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide (CID 69285302) is (2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide.
What is the SMILES notation for (2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The canonical SMILES for (2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide is CCCC[C@H](O)[C@@H](CC1CC1)C(=O)N[C@H]1N=C(N2CCCCCC2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The InChIKey is SQMHGSLMIBZTQO-YFNKSVMNSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-3-4-13-23(32)21(18-19-14-15-19)26(33)29-24-27(34)30(2)22-12-8-7-11-20(22)25(28-24)31-16-9-5-6-10-17-31/h7-8,11-12,19,21,23-24,32H,3-6,9-10,13-18H2,1-2H3,(H,29,33)/t21-,23+,24-/m1/s1.
What are the key properties of (2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
(2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide has a molecular weight of 468.64 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide is sourced from PubChem (CID 69285302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).