tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

C32H39N5O7S — CID 164874057

IUPACtert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(C4CCNC4)o3)cc2N(Cc2ccc(OC3CCCC3)cc2)C1=O
InChIInChI=1S/C32H39N5O7S/c1-32(2,3)44-31(39)34-25-19-45(40,41)27-13-10-21(28-35-36-29(43-28)22-14-15-33-17-22)16-26(27)37(30(25)38)18-20-8-11-24(12-9-20)42-23-6-4-5-7-23/h8-13,16,22-23,25,33H,4-7,14-15,17-19H2,1-3H3,(H,34,39)/t22?,25-/m0/s1
InChIKeyAMZUCAFZCAXNAE-TUXUZCGSSA-N
MW637.76 g/mol
LogP4.35
Rot. Bonds7

About tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate

tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (PubChem CID 164874057) has the molecular formula C32H39N5O7S and a molecular weight of 637.76 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
PubChem CID164874057
Molecular FormulaC32H39N5O7S
Molecular Weight637.76 g/mol
Exact Mass637.26
IUPAC Nametert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(C4CCNC4)o3)cc2N(Cc2ccc(OC3CCCC3)cc2)C1=O
InChIInChI=1S/C32H39N5O7S/c1-32(2,3)44-31(39)34-25-19-45(40,41)27-13-10-21(28-35-36-29(43-28)22-14-15-33-17-22)16-26(27)37(30(25)38)18-20-8-11-24(12-9-20)42-23-6-4-5-7-23/h8-13,16,22-23,25,33H,4-7,14-15,17-19H2,1-3H3,(H,34,39)/t22?,25-/m0/s1
InChIKeyAMZUCAFZCAXNAE-TUXUZCGSSA-N
XLogP4.35
TPSA152.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.76
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate with MolForge

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Related Compounds

methyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 169274377
benzyl 3-[5-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-7-yl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 164873921
tert-butyl N-[(3R)-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1,1,4-trioxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164873841
tert-butyl N-[(3R)-7-[5-(2-methylsulfonylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-5-[(4-pentan-3-yloxyphenyl)methyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 176890896
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[5-(3-fluoro-1-methylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164874010
(3R)-3-amino-7-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-[[4-(oxan-4-yloxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171573497
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 146724938
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(hydroxycarbamoyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 145147812
tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 162256098
tert-butyl N-[(3R)-7-[[(1R)-2,2-difluorocyclopropyl]carbamoyl]-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609255
tert-butyl N-[(3R)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-1,1,4-trioxo-7-(4,4,4-trifluorobutylcarbamoyl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 134609197
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-7-(2H-tetrazol-5-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 164874566

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate (CID 164874057) is tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2ccc(-c3nnc(C4CCNC4)o3)cc2N(Cc2ccc(OC3CCCC3)cc2)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
The InChIKey is AMZUCAFZCAXNAE-TUXUZCGSSA-N. The full InChI is InChI=1S/C32H39N5O7S/c1-32(2,3)44-31(39)34-25-19-45(40,41)27-13-10-21(28-35-36-29(43-28)22-14-15-33-17-22)16-26(27)37(30(25)38)18-20-8-11-24(12-9-20)42-23-6-4-5-7-23/h8-13,16,22-23,25,33H,4-7,14-15,17-19H2,1-3H3,(H,34,39)/t22?,25-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate has a molecular weight of 637.76 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-5-[(4-cyclopentyloxyphenyl)methyl]-1,1,4-trioxo-7-(5-pyrrolidin-3-yl-1,3,4-oxadiazol-2-yl)-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 164874057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).