(7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide

C38H46N4O3S — CID 90322569

IUPAC(7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
SMILESC[C@H](NC(=O)N1CC2CN(CC[C@](C)(CN(C)S(=O)(=O)c3ccccc3)c3ccccc3)CC[C@H]2C1)c1cccc2ccccc12
InChIInChI=1S/C38H46N4O3S/c1-29(35-20-12-14-30-13-10-11-19-36(30)35)39-37(43)42-26-31-21-23-41(25-32(31)27-42)24-22-38(2,33-15-6-4-7-16-33)28-40(3)46(44,45)34-17-8-5-9-18-34/h4-20,29,31-32H,21-28H2,1-3H3,(H,39,43)/t29-,31-,32?,38+/m0/s1
InChIKeyKYGYDAKDXXKLMA-QQXITUETSA-N
MW638.88 g/mol
LogP6.53
Rot. Bonds10

About (7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide

(7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 90322569) has the molecular formula C38H46N4O3S and a molecular weight of 638.88 g/mol. Its IUPAC name is (7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID90322569
Molecular FormulaC38H46N4O3S
Molecular Weight638.88 g/mol
Exact Mass638.33
IUPAC Name(7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
SMILESC[C@H](NC(=O)N1CC2CN(CC[C@](C)(CN(C)S(=O)(=O)c3ccccc3)c3ccccc3)CC[C@H]2C1)c1cccc2ccccc12
InChIInChI=1S/C38H46N4O3S/c1-29(35-20-12-14-30-13-10-11-19-36(30)35)39-37(43)42-26-31-21-23-41(25-32(31)27-42)24-22-38(2,33-15-6-4-7-16-33)28-40(3)46(44,45)34-17-8-5-9-18-34/h4-20,29,31-32H,21-28H2,1-3H3,(H,39,43)/t29-,31-,32?,38+/m0/s1
InChIKeyKYGYDAKDXXKLMA-QQXITUETSA-N
XLogP6.53
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.88
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of (7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide (CID 90322569) is (7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for (7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for (7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide is C[C@H](NC(=O)N1CC2CN(CC[C@](C)(CN(C)S(=O)(=O)c3ccccc3)c3ccccc3)CC[C@H]2C1)c1cccc2ccccc12.
What is the InChIKey of (7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is KYGYDAKDXXKLMA-QQXITUETSA-N. The full InChI is InChI=1S/C38H46N4O3S/c1-29(35-20-12-14-30-13-10-11-19-36(30)35)39-37(43)42-26-31-21-23-41(25-32(31)27-42)24-22-38(2,33-15-6-4-7-16-33)28-40(3)46(44,45)34-17-8-5-9-18-34/h4-20,29,31-32H,21-28H2,1-3H3,(H,39,43)/t29-,31-,32?,38+/m0/s1.
What are the key properties of (7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
(7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 638.88 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-5-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]-N-[(1S)-1-naphthalen-1-ylethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 90322569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).