(2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide

C25H36N4O3 — CID 154430917

IUPAC(2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide
SMILESCCCC[C@H](O)[C@@H](CC1CC1)C(=O)NC1N=C(N2CCCC2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H36N4O3/c1-3-4-11-21(30)19(16-17-12-13-17)24(31)27-22-25(32)28(2)20-10-6-5-9-18(20)23(26-22)29-14-7-8-15-29/h5-6,9-10,17,19,21-22,30H,3-4,7-8,11-16H2,1-2H3,(H,27,31)/t19-,21+,22?/m1/s1
InChIKeyAEVHVRFQVNDRBC-DOYJUQJDSA-N
MW440.59 g/mol
LogP2.92
Rot. Bonds8

About (2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide

(2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide (PubChem CID 154430917) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is (2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide.

Molecular Properties

Compound Name(2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide
PubChem CID154430917
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name(2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide
SMILESCCCC[C@H](O)[C@@H](CC1CC1)C(=O)NC1N=C(N2CCCC2)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H36N4O3/c1-3-4-11-21(30)19(16-17-12-13-17)24(31)27-22-25(32)28(2)20-10-6-5-9-18(20)23(26-22)29-14-7-8-15-29/h5-6,9-10,17,19,21-22,30H,3-4,7-8,11-16H2,1-2H3,(H,27,31)/t19-,21+,22?/m1/s1
InChIKeyAEVHVRFQVNDRBC-DOYJUQJDSA-N
XLogP2.92
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide?
The IUPAC name of (2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide (CID 154430917) is (2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide.
What is the SMILES notation for (2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide?
The canonical SMILES for (2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide is CCCC[C@H](O)[C@@H](CC1CC1)C(=O)NC1N=C(N2CCCC2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide?
The InChIKey is AEVHVRFQVNDRBC-DOYJUQJDSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-3-4-11-21(30)19(16-17-12-13-17)24(31)27-22-25(32)28(2)20-10-6-5-9-18(20)23(26-22)29-14-7-8-15-29/h5-6,9-10,17,19,21-22,30H,3-4,7-8,11-16H2,1-2H3,(H,27,31)/t19-,21+,22?/m1/s1.
What are the key properties of (2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide?
(2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide has a molecular weight of 440.59 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide is sourced from PubChem (CID 154430917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).