2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide

C34H41N5O5S — CID 67657353

IUPAC2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide
SMILESCCN(C(=O)c1cccc(C(=O)CC(C)(C)NC[C@@H](C)O)c1S1(N)CCC(=O)Nc2ccccc21)c1nc2c(C)cccc2o1
InChIInChI=1S/C34H41N5O5S/c1-6-39(33-38-30-21(2)11-9-15-27(30)44-33)32(43)24-13-10-12-23(26(41)19-34(4,5)36-20-22(3)40)31(24)45(35)18-17-29(42)37-25-14-7-8-16-28(25)45/h7-16,22,36,40H,6,17-20,35H2,1-5H3,(H,37,42)/t22-/m1/s1
InChIKeyJCWBVQNIMOVCQC-JOCHJYFZSA-N
MW631.80 g/mol
LogP5.56
Rot. Bonds10

About 2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide

2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide (PubChem CID 67657353) has the molecular formula C34H41N5O5S and a molecular weight of 631.80 g/mol. Its IUPAC name is 2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide.

Molecular Properties

Compound Name2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide
PubChem CID67657353
Molecular FormulaC34H41N5O5S
Molecular Weight631.80 g/mol
Exact Mass631.28
IUPAC Name2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide
SMILESCCN(C(=O)c1cccc(C(=O)CC(C)(C)NC[C@@H](C)O)c1S1(N)CCC(=O)Nc2ccccc21)c1nc2c(C)cccc2o1
InChIInChI=1S/C34H41N5O5S/c1-6-39(33-38-30-21(2)11-9-15-27(30)44-33)32(43)24-13-10-12-23(26(41)19-34(4,5)36-20-22(3)40)31(24)45(35)18-17-29(42)37-25-14-7-8-16-28(25)45/h7-16,22,36,40H,6,17-20,35H2,1-5H3,(H,37,42)/t22-/m1/s1
InChIKeyJCWBVQNIMOVCQC-JOCHJYFZSA-N
XLogP5.56
TPSA150.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide?
The IUPAC name of 2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide (CID 67657353) is 2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide.
What is the SMILES notation for 2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide?
The canonical SMILES for 2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide is CCN(C(=O)c1cccc(C(=O)CC(C)(C)NC[C@@H](C)O)c1S1(N)CCC(=O)Nc2ccccc21)c1nc2c(C)cccc2o1.
What is the InChIKey of 2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide?
The InChIKey is JCWBVQNIMOVCQC-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H41N5O5S/c1-6-39(33-38-30-21(2)11-9-15-27(30)44-33)32(43)24-13-10-12-23(26(41)19-34(4,5)36-20-22(3)40)31(24)45(35)18-17-29(42)37-25-14-7-8-16-28(25)45/h7-16,22,36,40H,6,17-20,35H2,1-5H3,(H,37,42)/t22-/m1/s1.
What are the key properties of 2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide?
2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide has a molecular weight of 631.80 g/mol, XLogP of 5.56, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-4-oxo-3,5-dihydro-2H-1λ4,5-benzothiazepin-1-yl)-N-ethyl-3-[3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanoyl]-N-(4-methyl-1,3-benzoxazol-2-yl)benzamide is sourced from PubChem (CID 67657353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).