N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide

C46H44N6O7 — CID 23760177

About N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide

N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 23760177) has the molecular formula C46H44N6O7 and a molecular weight of 792.89 g/mol. Its IUPAC name is N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23760177
• Molecular Formula: C46H44N6O7
• Molecular Weight: 792.89 g/mol
• Exact Mass: 792.33
• IUPAC Name: N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCn5cc([C@H](O)c6ccccc6)nn5)C[C@@H]4C)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)cc2)cc1
• InChI: InChI=1S/C46H44N6O7/c1-29-25-38(23-24-51-28-40(49-50-51)42(53)31-7-5-4-6-8-31)59-46(29)39-26-35(48-44(55)33-13-20-37(58-3)21-14-33)17-22-41(39)52(45(46)56)27-30-9-15-34(16-10-30)47-43(54)32-11-18-36(57-2)19-12-32/h4-22,26,28-29,38,42,53H,23-25,27H2,1-3H3,(H,47,54)(H,48,55)/t29-,38+,42+,46+/m0/s1
• InChIKey: YTXBQZFQSOMVSQ-PLUJPFFDSA-N
• XLogP: 7.14
• TPSA: 157.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.89
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?

The IUPAC name of N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (CID 23760177) is N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?

The canonical SMILES for N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@]4(O[C@H](CCn5cc([C@H](O)c6ccccc6)nn5)C[C@@H]4C)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)cc2)cc1.

What is the InChIKey of N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?

The InChIKey is YTXBQZFQSOMVSQ-PLUJPFFDSA-N. The full InChI is InChI=1S/C46H44N6O7/c1-29-25-38(23-24-51-28-40(49-50-51)42(53)31-7-5-4-6-8-31)59-46(29)39-26-35(48-44(55)33-13-20-37(58-3)21-14-33)17-22-41(39)52(45(46)56)27-30-9-15-34(16-10-30)47-43(54)32-11-18-36(57-2)19-12-32/h4-22,26,28-29,38,42,53H,23-25,27H2,1-3H3,(H,47,54)(H,48,55)/t29-,38+,42+,46+/m0/s1.

What are the key properties of N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?

N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 792.89 g/mol, XLogP of 7.14, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3R,3'S,5'S)-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23760177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).