N-[4-[[(3R,3'S,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-(2-fluoropropan-2-yl)-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide

C49H51FN4O8 — CID 23846682

About N-[4-[[(3R,3'S,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-(2-fluoropropan-2-yl)-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide

N-[4-[[(3R,3'S,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-(2-fluoropropan-2-yl)-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 23846682) has the molecular formula C49H51FN4O8 and a molecular weight of 842.97 g/mol. Its IUPAC name is N-[4-[[(3R,3'S,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-(2-fluoropropan-2-yl)-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,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-(2-fluoropropan-2-yl)-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23846682
• Molecular Formula: C49H51FN4O8
• Molecular Weight: 842.97 g/mol
• Exact Mass: 842.37
• IUPAC Name: N-[4-[[(3R,3'S,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-(2-fluoropropan-2-yl)-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](CC(=O)N(CCO)Cc5ccccc5)[C@@H](C(C)(C)F)[C@@H]4C)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)cc2)cc1
• InChI: InChI=1S/C49H51FN4O8/c1-31-44(48(2,3)50)42(28-43(56)53(25-26-55)29-32-9-7-6-8-10-32)62-49(31)40-27-37(52-46(58)35-15-22-39(61-5)23-16-35)19-24-41(40)54(47(49)59)30-33-11-17-36(18-12-33)51-45(57)34-13-20-38(60-4)21-14-34/h6-24,27,31,42,44,55H,25-26,28-30H2,1-5H3,(H,51,57)(H,52,58)/t31-,42+,44-,49+/m0/s1
• InChIKey: CAUAHPGFZIPSEZ-HKGBCHTOSA-N
• XLogP: 7.76
• TPSA: 146.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.97
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R,3'S,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-(2-fluoropropan-2-yl)-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,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-(2-fluoropropan-2-yl)-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (CID 23846682) is N-[4-[[(3R,3'S,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-(2-fluoropropan-2-yl)-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,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-(2-fluoropropan-2-yl)-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,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-(2-fluoropropan-2-yl)-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](CC(=O)N(CCO)Cc5ccccc5)[C@@H](C(C)(C)F)[C@@H]4C)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)cc2)cc1.

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

The InChIKey is CAUAHPGFZIPSEZ-HKGBCHTOSA-N. The full InChI is InChI=1S/C49H51FN4O8/c1-31-44(48(2,3)50)42(28-43(56)53(25-26-55)29-32-9-7-6-8-10-32)62-49(31)40-27-37(52-46(58)35-15-22-39(61-5)23-16-35)19-24-41(40)54(47(49)59)30-33-11-17-36(18-12-33)51-45(57)34-13-20-38(60-4)21-14-34/h6-24,27,31,42,44,55H,25-26,28-30H2,1-5H3,(H,51,57)(H,52,58)/t31-,42+,44-,49+/m0/s1.

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

N-[4-[[(3R,3'S,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-(2-fluoropropan-2-yl)-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 842.97 g/mol, XLogP of 7.76, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3R,3'S,4'S,5'R)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-(2-fluoropropan-2-yl)-5-[(4-methoxybenzoyl)amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23846682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).