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

C25H37N3O3 — CID 18346736

IUPAC(2R,3S)-N-[(3R)-5-tert-butyl-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(C(C)(C)C)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H37N3O3/c1-6-7-12-20(29)18(15-16-13-14-16)23(30)27-22-24(31)28(5)19-11-9-8-10-17(19)21(26-22)25(2,3)4/h8-11,16,18,20,22,29H,6-7,12-15H2,1-5H3,(H,27,30)/t18-,20+,22+/m1/s1
InChIKeyDHVYTUCOJWJZAF-CBQOVEMMSA-N
MW427.59 g/mol
LogP3.91
Rot. Bonds8

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

(2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide (PubChem CID 18346736) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide.

Molecular Properties

Compound Name(2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
PubChem CID18346736
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(2R,3S)-N-[(3R)-5-tert-butyl-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(C(C)(C)C)c2ccccc2N(C)C1=O
InChIInChI=1S/C25H37N3O3/c1-6-7-12-20(29)18(15-16-13-14-16)23(30)27-22-24(31)28(5)19-11-9-8-10-17(19)21(26-22)25(2,3)4/h8-11,16,18,20,22,29H,6-7,12-15H2,1-5H3,(H,27,30)/t18-,20+,22+/m1/s1
InChIKeyDHVYTUCOJWJZAF-CBQOVEMMSA-N
XLogP3.91
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The IUPAC name of (2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide (CID 18346736) is (2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide.
What is the SMILES notation for (2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The canonical SMILES for (2R,3S)-N-[(3R)-5-tert-butyl-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(C(C)(C)C)c2ccccc2N(C)C1=O.
What is the InChIKey of (2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
The InChIKey is DHVYTUCOJWJZAF-CBQOVEMMSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-6-7-12-20(29)18(15-16-13-14-16)23(30)27-22-24(31)28(5)19-11-9-8-10-17(19)21(26-22)25(2,3)4/h8-11,16,18,20,22,29H,6-7,12-15H2,1-5H3,(H,27,30)/t18-,20+,22+/m1/s1.
What are the key properties of (2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide?
(2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide has a molecular weight of 427.59 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide is sourced from PubChem (CID 18346736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).