6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide

C31H40N4O5S — CID 25271562

IUPAC6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc2c1CCCS(=O)(=O)N2C
InChIInChI=1S/C31H40N4O5S/c1-4-33-27-18-24(19-29-26(27)14-9-15-41(38,39)35(29)2)31(37)34-28(17-22-10-6-5-7-11-22)30(36)21-32-20-23-12-8-13-25(16-23)40-3/h5-8,10-13,16,18-19,28,30,32-33,36H,4,9,14-15,17,20-21H2,1-3H3,(H,34,37)/t28-,30+/m0/s1
InChIKeyJAQQVYMOVUUAHB-MFMCTBQISA-N
MW580.75 g/mol
LogP3.33
Rot. Bonds12

About 6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide

6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide (PubChem CID 25271562) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is 6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide.

Molecular Properties

Compound Name6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide
PubChem CID25271562
Molecular FormulaC31H40N4O5S
Molecular Weight580.75 g/mol
Exact Mass580.27
IUPAC Name6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide
SMILESCCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc2c1CCCS(=O)(=O)N2C
InChIInChI=1S/C31H40N4O5S/c1-4-33-27-18-24(19-29-26(27)14-9-15-41(38,39)35(29)2)31(37)34-28(17-22-10-6-5-7-11-22)30(36)21-32-20-23-12-8-13-25(16-23)40-3/h5-8,10-13,16,18-19,28,30,32-33,36H,4,9,14-15,17,20-21H2,1-3H3,(H,34,37)/t28-,30+/m0/s1
InChIKeyJAQQVYMOVUUAHB-MFMCTBQISA-N
XLogP3.33
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.75
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide with MolForge

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propan-2-yl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11763683
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide
CID 69357972
N-[(2S,3R)-1-(4-chlorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
CID 69356740
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 10348155
5-(1,1-dioxothiazinan-2-yl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 44532986
4-(1,1-dihydroxythiazinan-2-yl)-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-6-carboxamide
CID 69359643
4-(1,1-dihydroxythiazinan-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]indole-6-carboxamide
CID 69358861
3-(1,1-dihydroxythiazepan-2-yl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-propylbenzamide
CID 69360577
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
CID 68608754
7-(1,1-dihydroxythiazinan-2-yl)-3-ethyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
CID 69356997
3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)ethylamino]-1-phenylbutan-2-yl]benzamide;hydrochloride
CID 69356645
1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 90655845

Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide?
The IUPAC name of 6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide (CID 25271562) is 6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide.
What is the SMILES notation for 6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide?
The canonical SMILES for 6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc2c1CCCS(=O)(=O)N2C.
What is the InChIKey of 6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide?
The InChIKey is JAQQVYMOVUUAHB-MFMCTBQISA-N. The full InChI is InChI=1S/C31H40N4O5S/c1-4-33-27-18-24(19-29-26(27)14-9-15-41(38,39)35(29)2)31(37)34-28(17-22-10-6-5-7-11-22)30(36)21-32-20-23-12-8-13-25(16-23)40-3/h5-8,10-13,16,18-19,28,30,32-33,36H,4,9,14-15,17,20-21H2,1-3H3,(H,34,37)/t28-,30+/m0/s1.
What are the key properties of 6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide?
6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide has a molecular weight of 580.75 g/mol, XLogP of 3.33, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-2,2-dioxo-4,5-dihydro-3H-2λ6,1-benzothiazepine-8-carboxamide is sourced from PubChem (CID 25271562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).