(3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one

C27H31N3O3 — CID 154175460

IUPAC(3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one
SMILESC=CCC[C@H](O)[C@@H](CC1CC1)C(=O)[C@]1(N)N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H31N3O3/c1-3-4-14-23(31)21(17-18-15-16-18)25(32)27(28)26(33)30(2)22-13-9-8-12-20(22)24(29-27)19-10-6-5-7-11-19/h3,5-13,18,21,23,31H,1,4,14-17,28H2,2H3/t21-,23+,27+/m1/s1
InChIKeyWTEMHOCDNRMYTJ-ZYVVXELTSA-N
MW445.56 g/mol
LogP3.47
Rot. Bonds9

About (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one

(3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one (PubChem CID 154175460) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one
PubChem CID154175460
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one
SMILESC=CCC[C@H](O)[C@@H](CC1CC1)C(=O)[C@]1(N)N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H31N3O3/c1-3-4-14-23(31)21(17-18-15-16-18)25(32)27(28)26(33)30(2)22-13-9-8-12-20(22)24(29-27)19-10-6-5-7-11-19/h3,5-13,18,21,23,31H,1,4,14-17,28H2,2H3/t21-,23+,27+/m1/s1
InChIKeyWTEMHOCDNRMYTJ-ZYVVXELTSA-N
XLogP3.47
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxypentanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one
CID 154069397
3-amino-5-cyclopentyl-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyheptanoyl]-1-methyl-1,4-benzodiazepin-2-one
CID 90736807
3-amino-3-[(2R,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one
CID 90856438
3-amino-5-(4-fluorophenyl)-3-[(2R,3S)-3-hydroxy-2-(2-methylpropyl)heptanoyl]-1-methyl-1,4-benzodiazepin-2-one
CID 70088161
2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68948595
(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
CID 68581791
benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate
CID 139670985
benzyl 3-amino-5-cyclohexyl-1-methyl-2-oxo-1,4-benzodiazepine-3-carboxylate
CID 69036027
3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide
CID 22135301
3-amino-3-[(2S)-2-aminopropanoyl]-7-bromo-1-methyl-5-(2-propylphenyl)-1,4-benzodiazepin-2-one
CID 142643585
(2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 18346736
1-[(3S)-1-amino-7-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptan-1-one
CID 174444052

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one (CID 154175460) is (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one is C=CCC[C@H](O)[C@@H](CC1CC1)C(=O)[C@]1(N)N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one?
The InChIKey is WTEMHOCDNRMYTJ-ZYVVXELTSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-4-14-23(31)21(17-18-15-16-18)25(32)27(28)26(33)30(2)22-13-9-8-12-20(22)24(29-27)19-10-6-5-7-11-19/h3,5-13,18,21,23,31H,1,4,14-17,28H2,2H3/t21-,23+,27+/m1/s1.
What are the key properties of (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one?
(3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one has a molecular weight of 445.56 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[(2R,3S)-2-(cyclopropylmethyl)-3-hydroxyhept-6-enoyl]-1-methyl-5-phenyl-1,4-benzodiazepin-2-one is sourced from PubChem (CID 154175460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).