N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide

C30H39N3O5S — CID 23531860

IUPACN-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1)C(=O)CN1Cc2ccccc2CCS1(=O)=O
InChIInChI=1S/C30H39N3O5S/c1-21(2)18-27(28(34)20-33-19-24-13-7-6-10-22(24)16-17-39(33,37)38)32-30(36)25-14-8-9-15-26(25)31-29(35)23-11-4-3-5-12-23/h3-7,10-13,21,25-27H,8-9,14-20H2,1-2H3,(H,31,35)(H,32,36)/t25-,26+,27+/m1/s1
InChIKeyWAHDQNVCJNXGPF-PVHODMMVSA-N
MW553.73 g/mol
LogP3.46
Rot. Bonds9

About N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide

N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide (PubChem CID 23531860) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide
PubChem CID23531860
Molecular FormulaC30H39N3O5S
Molecular Weight553.73 g/mol
Exact Mass553.26
IUPAC NameN-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1)C(=O)CN1Cc2ccccc2CCS1(=O)=O
InChIInChI=1S/C30H39N3O5S/c1-21(2)18-27(28(34)20-33-19-24-13-7-6-10-22(24)16-17-39(33,37)38)32-30(36)25-14-8-9-15-26(25)31-29(35)23-11-4-3-5-12-23/h3-7,10-13,21,25-27H,8-9,14-20H2,1-2H3,(H,31,35)(H,32,36)/t25-,26+,27+/m1/s1
InChIKeyWAHDQNVCJNXGPF-PVHODMMVSA-N
XLogP3.46
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide?
The IUPAC name of N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide (CID 23531860) is N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide.
What is the SMILES notation for N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide?
The canonical SMILES for N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide is CC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccccc1)C(=O)CN1Cc2ccccc2CCS1(=O)=O.
What is the InChIKey of N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide?
The InChIKey is WAHDQNVCJNXGPF-PVHODMMVSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-21(2)18-27(28(34)20-33-19-24-13-7-6-10-22(24)16-17-39(33,37)38)32-30(36)25-14-8-9-15-26(25)31-29(35)23-11-4-3-5-12-23/h3-7,10-13,21,25-27H,8-9,14-20H2,1-2H3,(H,31,35)(H,32,36)/t25-,26+,27+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide?
N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide has a molecular weight of 553.73 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide is sourced from PubChem (CID 23531860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).