(3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride

C42H63ClN6O12 — CID 158551567

IUPAC(3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride
SMILESCO[C@@H](C(=O)N[C@H]1CNc2ccccc2NC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C.CO[C@H]1C(=O)O[C@@H]([C@H](O)/C=C/C(C)(C)C)[C@H]1O.Cl.N[C@H]1CNc2ccccc2NC1=O
InChIInChI=1S/C21H31N3O6.C12H20O5.C9H11N3O.ClH/c1-21(2,3)10-9-15(25)16(26)17(27)18(30-4)20(29)24-14-11-22-12-7-5-6-8-13(12)23-19(14)28;1-12(2,3)6-5-7(13)9-8(14)10(16-4)11(15)17-9;10-6-5-11-7-3-1-2-4-8(7)12-9(6)13;/h5-10,14-18,22,25-27H,11H2,1-4H3,(H,23,28)(H,24,29);5-10,13-14H,1-4H3;1-4,6,11H,5,10H2,(H,12,13);1H/b10-9+;6-5+;;/t14-,15+,16-,17+,18+;7-,8-,9+,10-;6-;/m010./s1
InChIKeyBDEBCRFOHJQCJV-GBJFYXTISA-N
MW879.45 g/mol
LogP1.29
Rot. Bonds10

About (3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride

(3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride (PubChem CID 158551567) has the molecular formula C42H63ClN6O12 and a molecular weight of 879.45 g/mol. Its IUPAC name is (3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride
PubChem CID158551567
Molecular FormulaC42H63ClN6O12
Molecular Weight879.45 g/mol
Exact Mass878.42
IUPAC Name(3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride
SMILESCO[C@@H](C(=O)N[C@H]1CNc2ccccc2NC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C.CO[C@H]1C(=O)O[C@@H]([C@H](O)/C=C/C(C)(C)C)[C@H]1O.Cl.N[C@H]1CNc2ccccc2NC1=O
InChIInChI=1S/C21H31N3O6.C12H20O5.C9H11N3O.ClH/c1-21(2,3)10-9-15(25)16(26)17(27)18(30-4)20(29)24-14-11-22-12-7-5-6-8-13(12)23-19(14)28;1-12(2,3)6-5-7(13)9-8(14)10(16-4)11(15)17-9;10-6-5-11-7-3-1-2-4-8(7)12-9(6)13;/h5-10,14-18,22,25-27H,11H2,1-4H3,(H,23,28)(H,24,29);5-10,13-14H,1-4H3;1-4,6,11H,5,10H2,(H,12,13);1H/b10-9+;6-5+;;/t14-,15+,16-,17+,18+;7-,8-,9+,10-;6-;/m010./s1
InChIKeyBDEBCRFOHJQCJV-GBJFYXTISA-N
XLogP1.29
TPSA283.29 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.45
LogP ≤ 51.29
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride?
The IUPAC name of (3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride (CID 158551567) is (3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride.
What is the SMILES notation for (3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride?
The canonical SMILES for (3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride is CO[C@@H](C(=O)N[C@H]1CNc2ccccc2NC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C.CO[C@H]1C(=O)O[C@@H]([C@H](O)/C=C/C(C)(C)C)[C@H]1O.Cl.N[C@H]1CNc2ccccc2NC1=O.
What is the InChIKey of (3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride?
The InChIKey is BDEBCRFOHJQCJV-GBJFYXTISA-N. The full InChI is InChI=1S/C21H31N3O6.C12H20O5.C9H11N3O.ClH/c1-21(2,3)10-9-15(25)16(26)17(27)18(30-4)20(29)24-14-11-22-12-7-5-6-8-13(12)23-19(14)28;1-12(2,3)6-5-7(13)9-8(14)10(16-4)11(15)17-9;10-6-5-11-7-3-1-2-4-8(7)12-9(6)13;/h5-10,14-18,22,25-27H,11H2,1-4H3,(H,23,28)(H,24,29);5-10,13-14H,1-4H3;1-4,6,11H,5,10H2,(H,12,13);1H/b10-9+;6-5+;;/t14-,15+,16-,17+,18+;7-,8-,9+,10-;6-;/m010./s1.
What are the key properties of (3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride?
(3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride has a molecular weight of 879.45 g/mol, XLogP of 1.29, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one;(3R,4R,5S)-4-hydroxy-5-[(E,1R)-1-hydroxy-4,4-dimethylpent-2-enyl]-3-methoxyoxolan-2-one;(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[(3S)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]non-6-enamide;hydrochloride is sourced from PubChem (CID 158551567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).