2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide

C48H73N9O13 — CID 163192525

About 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide

2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (PubChem CID 163192525) has the molecular formula C48H73N9O13 and a molecular weight of 984.16 g/mol. Its IUPAC name is 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide.

Molecular Properties

• Compound Name: 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• PubChem CID: 163192525
• Molecular Formula: C48H73N9O13
• Molecular Weight: 984.16 g/mol
• Exact Mass: 983.53
• IUPAC Name: 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• SMILES: COc1ccc(CC2C(=O)NC(CC(C)C)C(=O)OC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C3CCCN3C(C)=O)C(=O)NC(C(C)C)C(=O)NC3CCC(O)N(C3=O)C(C(C)C)C(=O)N2C)cc1
• InChI: InChI=1S/C48H73N9O13/c1-24(2)22-33-48(68)70-27(7)39(54-41(61)31(17-19-36(49)59)50-42(62)34-12-11-21-56(34)28(8)58)45(65)53-38(25(3)4)44(64)51-32-18-20-37(60)57(46(32)66)40(26(5)6)47(67)55(9)35(43(63)52-33)23-29-13-15-30(69-10)16-14-29/h13-16,24-27,31-35,37-40,60H,11-12,17-23H2,1-10H3,(H2,49,59)(H,50,62)(H,51,64)(H,52,63)(H,53,65)(H,54,61)
• InChIKey: AQMJZDFZXAVLHQ-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 305.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.16
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

The IUPAC name of 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (CID 163192525) is 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide.

What is the SMILES notation for 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

The canonical SMILES for 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is COc1ccc(CC2C(=O)NC(CC(C)C)C(=O)OC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C3CCCN3C(C)=O)C(=O)NC(C(C)C)C(=O)NC3CCC(O)N(C3=O)C(C(C)C)C(=O)N2C)cc1.

What is the InChIKey of 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

The InChIKey is AQMJZDFZXAVLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H73N9O13/c1-24(2)22-33-48(68)70-27(7)39(54-41(61)31(17-19-36(49)59)50-42(62)34-12-11-21-56(34)28(8)58)45(65)53-38(25(3)4)44(64)51-32-18-20-37(60)57(46(32)66)40(26(5)6)47(67)55(9)35(43(63)52-33)23-29-13-15-30(69-10)16-14-29/h13-16,24-27,31-35,37-40,60H,11-12,17-23H2,1-10H3,(H2,49,59)(H,50,62)(H,51,64)(H,52,63)(H,53,65)(H,54,61).

What are the key properties of 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide has a molecular weight of 984.16 g/mol, XLogP of -0.62, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-acetylpyrrolidine-2-carbonyl)amino]-N-[21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2,15-di(propan-2-yl)-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is sourced from PubChem (CID 163192525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).