(2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide

C42H52N4O7S — CID 73014130

IUPAC(2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide
SMILESCOc1ccc2cc(S(=O)(=O)NC(=O)[C@@H](C(C(=O)[C@H](C)N)c3ccc(CN4[C@H](C)CCC[C@@H]4C)c(-c4ccc5c(c4)OCO5)c3)N(C)C(C)C)ccc2c1
InChIInChI=1S/C42H52N4O7S/c1-25(2)45(6)40(42(48)44-54(49,50)35-17-14-29-19-34(51-7)16-13-30(29)20-35)39(41(47)28(5)43)32-11-12-33(23-46-26(3)9-8-10-27(46)4)36(21-32)31-15-18-37-38(22-31)53-24-52-37/h11-22,25-28,39-40H,8-10,23-24,43H2,1-7H3,(H,44,48)/t26-,27+,28-,39?,40+/m0/s1
InChIKeyQFXSFYCIYXHSPU-KFILSSQNSA-N
MW756.97 g/mol
LogP6.22
Rot. Bonds13

About (2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide

(2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide (PubChem CID 73014130) has the molecular formula C42H52N4O7S and a molecular weight of 756.97 g/mol. Its IUPAC name is (2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide.

Molecular Properties

Compound Name(2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide
PubChem CID73014130
Molecular FormulaC42H52N4O7S
Molecular Weight756.97 g/mol
Exact Mass756.36
IUPAC Name(2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide
SMILESCOc1ccc2cc(S(=O)(=O)NC(=O)[C@@H](C(C(=O)[C@H](C)N)c3ccc(CN4[C@H](C)CCC[C@@H]4C)c(-c4ccc5c(c4)OCO5)c3)N(C)C(C)C)ccc2c1
InChIInChI=1S/C42H52N4O7S/c1-25(2)45(6)40(42(48)44-54(49,50)35-17-14-29-19-34(51-7)16-13-30(29)20-35)39(41(47)28(5)43)32-11-12-33(23-46-26(3)9-8-10-27(46)4)36(21-32)31-15-18-37-38(22-31)53-24-52-37/h11-22,25-28,39-40H,8-10,23-24,43H2,1-7H3,(H,44,48)/t26-,27+,28-,39?,40+/m0/s1
InChIKeyQFXSFYCIYXHSPU-KFILSSQNSA-N
XLogP6.22
TPSA140.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.97
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide?
The IUPAC name of (2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide (CID 73014130) is (2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide.
What is the SMILES notation for (2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide?
The canonical SMILES for (2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide is COc1ccc2cc(S(=O)(=O)NC(=O)[C@@H](C(C(=O)[C@H](C)N)c3ccc(CN4[C@H](C)CCC[C@@H]4C)c(-c4ccc5c(c4)OCO5)c3)N(C)C(C)C)ccc2c1.
What is the InChIKey of (2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide?
The InChIKey is QFXSFYCIYXHSPU-KFILSSQNSA-N. The full InChI is InChI=1S/C42H52N4O7S/c1-25(2)45(6)40(42(48)44-54(49,50)35-17-14-29-19-34(51-7)16-13-30(29)20-35)39(41(47)28(5)43)32-11-12-33(23-46-26(3)9-8-10-27(46)4)36(21-32)31-15-18-37-38(22-31)53-24-52-37/h11-22,25-28,39-40H,8-10,23-24,43H2,1-7H3,(H,44,48)/t26-,27+,28-,39?,40+/m0/s1.
What are the key properties of (2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide?
(2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide has a molecular weight of 756.97 g/mol, XLogP of 6.22, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-amino-3-[3-(1,3-benzodioxol-5-yl)-4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-(6-methoxynaphthalen-2-yl)sulfonyl-2-[methyl(propan-2-yl)amino]-4-oxohexanamide is sourced from PubChem (CID 73014130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).