N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide

C33H41N5O5S — CID 22864250

IUPACN-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
SMILESC[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1Sc2ccccc2CN(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O
InChIInChI=1S/C33H41N5O5S/c1-22(40)19-35-33(2,3)18-29(41)37-30-31(42)38(21-25-8-4-7-11-28(25)44-30)20-23-12-14-24(15-13-23)26-9-5-6-10-27(26)36-32(43)34-16-17-39/h4-15,22,30,35,39-40H,16-21H2,1-3H3,(H,37,41)(H2,34,36,43)/t22-,30-/m1/s1
InChIKeyPQGLVBYHNGIWPH-YKGWIAGDSA-N
MW619.79 g/mol
LogP3.68
Rot. Bonds12

About N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide

N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide (PubChem CID 22864250) has the molecular formula C33H41N5O5S and a molecular weight of 619.79 g/mol. Its IUPAC name is N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
PubChem CID22864250
Molecular FormulaC33H41N5O5S
Molecular Weight619.79 g/mol
Exact Mass619.28
IUPAC NameN-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
SMILESC[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1Sc2ccccc2CN(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O
InChIInChI=1S/C33H41N5O5S/c1-22(40)19-35-33(2,3)18-29(41)37-30-31(42)38(21-25-8-4-7-11-28(25)44-30)20-23-12-14-24(15-13-23)26-9-5-6-10-27(26)36-32(43)34-16-17-39/h4-15,22,30,35,39-40H,16-21H2,1-3H3,(H,37,41)(H2,34,36,43)/t22-,30-/m1/s1
InChIKeyPQGLVBYHNGIWPH-YKGWIAGDSA-N
XLogP3.68
TPSA143.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide?
The IUPAC name of N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide (CID 22864250) is N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide.
What is the SMILES notation for N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide?
The canonical SMILES for N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide is C[C@@H](O)CNC(C)(C)CC(=O)N[C@@H]1Sc2ccccc2CN(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O.
What is the InChIKey of N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide?
The InChIKey is PQGLVBYHNGIWPH-YKGWIAGDSA-N. The full InChI is InChI=1S/C33H41N5O5S/c1-22(40)19-35-33(2,3)18-29(41)37-30-31(42)38(21-25-8-4-7-11-28(25)44-30)20-23-12-14-24(15-13-23)26-9-5-6-10-27(26)36-32(43)34-16-17-39/h4-15,22,30,35,39-40H,16-21H2,1-3H3,(H,37,41)(H2,34,36,43)/t22-,30-/m1/s1.
What are the key properties of N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide?
N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide has a molecular weight of 619.79 g/mol, XLogP of 3.68, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide is sourced from PubChem (CID 22864250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).