methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate

C40H41F2N3O6S2 — CID 158213189

IUPACmethyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1ccccc1CC[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc2ncsc2c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H41F2N3O6S2/c1-51-39(48)44-38(37(29-11-4-2-5-12-29)30-13-6-3-7-14-30)35(47)20-31-15-9-8-10-28(31)16-17-32(25-46)45(24-27-22-40(41,42)23-27)53(49,50)33-18-19-34-36(21-33)52-26-43-34/h2-15,18-19,21,26-27,32,37-38,46H,16-17,20,22-25H2,1H3,(H,44,48)/t32-,38+/m0/s1
InChIKeyKSZDDOLCDOKUSY-SCAVLVJOSA-N
MW761.91 g/mol
LogP6.99
Rot. Bonds16

About methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate

methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate (PubChem CID 158213189) has the molecular formula C40H41F2N3O6S2 and a molecular weight of 761.91 g/mol. Its IUPAC name is methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
PubChem CID158213189
Molecular FormulaC40H41F2N3O6S2
Molecular Weight761.91 g/mol
Exact Mass761.24
IUPAC Namemethyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1ccccc1CC[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc2ncsc2c1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H41F2N3O6S2/c1-51-39(48)44-38(37(29-11-4-2-5-12-29)30-13-6-3-7-14-30)35(47)20-31-15-9-8-10-28(31)16-17-32(25-46)45(24-27-22-40(41,42)23-27)53(49,50)33-18-19-34-36(21-33)52-26-43-34/h2-15,18-19,21,26-27,32,37-38,46H,16-17,20,22-25H2,1H3,(H,44,48)/t32-,38+/m0/s1
InChIKeyKSZDDOLCDOKUSY-SCAVLVJOSA-N
XLogP6.99
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.91
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate (CID 158213189) is methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Cc1ccccc1CC[C@@H](CO)N(CC1CC(F)(F)C1)S(=O)(=O)c1ccc2ncsc2c1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate?
The InChIKey is KSZDDOLCDOKUSY-SCAVLVJOSA-N. The full InChI is InChI=1S/C40H41F2N3O6S2/c1-51-39(48)44-38(37(29-11-4-2-5-12-29)30-13-6-3-7-14-30)35(47)20-31-15-9-8-10-28(31)16-17-32(25-46)45(24-27-22-40(41,42)23-27)53(49,50)33-18-19-34-36(21-33)52-26-43-34/h2-15,18-19,21,26-27,32,37-38,46H,16-17,20,22-25H2,1H3,(H,44,48)/t32-,38+/m0/s1.
What are the key properties of methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate?
methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate has a molecular weight of 761.91 g/mol, XLogP of 6.99, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-4-[2-[(3S)-3-[1,3-benzothiazol-6-ylsulfonyl-[(3,3-difluorocyclobutyl)methyl]amino]-4-hydroxybutyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate is sourced from PubChem (CID 158213189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).