(2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide

C32H38N6O2S — CID 58710094

IUPAC(2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide
SMILESCCCC[C@H](CC(=S)n1ccnc1)C(CC1CC1)C(=O)NC1N=C(c2ccc(C)cn2)c2ccccc2N(C)C1=O
InChIInChI=1S/C32H38N6O2S/c1-4-5-8-23(18-28(41)38-16-15-33-20-38)25(17-22-12-13-22)31(39)36-30-32(40)37(3)27-10-7-6-9-24(27)29(35-30)26-14-11-21(2)19-34-26/h6-7,9-11,14-16,19-20,22-23,25,30H,4-5,8,12-13,17-18H2,1-3H3,(H,36,39)/t23-,25?,30?/m1/s1
InChIKeyQBYZOSOBHZLZKG-VPJFDSMJSA-N
MW570.76 g/mol
LogP5.33
Rot. Bonds11

About (2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide

(2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide (PubChem CID 58710094) has the molecular formula C32H38N6O2S and a molecular weight of 570.76 g/mol. Its IUPAC name is (2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide.

Molecular Properties

Compound Name(2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide
PubChem CID58710094
Molecular FormulaC32H38N6O2S
Molecular Weight570.76 g/mol
Exact Mass570.28
IUPAC Name(2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide
SMILESCCCC[C@H](CC(=S)n1ccnc1)C(CC1CC1)C(=O)NC1N=C(c2ccc(C)cn2)c2ccccc2N(C)C1=O
InChIInChI=1S/C32H38N6O2S/c1-4-5-8-23(18-28(41)38-16-15-33-20-38)25(17-22-12-13-22)31(39)36-30-32(40)37(3)27-10-7-6-9-24(27)29(35-30)26-14-11-21(2)19-34-26/h6-7,9-11,14-16,19-20,22-23,25,30H,4-5,8,12-13,17-18H2,1-3H3,(H,36,39)/t23-,25?,30?/m1/s1
InChIKeyQBYZOSOBHZLZKG-VPJFDSMJSA-N
XLogP5.33
TPSA92.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide?
The IUPAC name of (2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide (CID 58710094) is (2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide.
What is the SMILES notation for (2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide?
The canonical SMILES for (2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide is CCCC[C@H](CC(=S)n1ccnc1)C(CC1CC1)C(=O)NC1N=C(c2ccc(C)cn2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide?
The InChIKey is QBYZOSOBHZLZKG-VPJFDSMJSA-N. The full InChI is InChI=1S/C32H38N6O2S/c1-4-5-8-23(18-28(41)38-16-15-33-20-38)25(17-22-12-13-22)31(39)36-30-32(40)37(3)27-10-7-6-9-24(27)29(35-30)26-14-11-21(2)19-34-26/h6-7,9-11,14-16,19-20,22-23,25,30H,4-5,8,12-13,17-18H2,1-3H3,(H,36,39)/t23-,25?,30?/m1/s1.
What are the key properties of (2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide?
(2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide has a molecular weight of 570.76 g/mol, XLogP of 5.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(cyclopropylmethyl)-3-(2-imidazol-1-yl-2-sulfanylideneethyl)-N-[1-methyl-5-(5-methyl-2-pyridinyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide is sourced from PubChem (CID 58710094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).