(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide

C49H75N9O13 — CID 163166477

About (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide

(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (PubChem CID 163166477) has the molecular formula C49H75N9O13 and a molecular weight of 998.19 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• PubChem CID: 163166477
• Molecular Formula: C49H75N9O13
• Molecular Weight: 998.19 g/mol
• Exact Mass: 997.55
• IUPAC Name: (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• SMILES: COc1ccc(C[C@H]2C(=O)N[C@H](CC(C)C)C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]3CC[C@H](O)N(C3=O)[C@H](C(C)C)C(=O)N2C)cc1
• InChI: InChI=1S/C49H75N9O13/c1-25(2)22-34-43(63)52-33-18-20-39(61)58(47(33)67)41(27(5)6)48(68)56(9)37(24-30-13-15-31(70-10)16-14-30)45(65)54-35(23-26(3)4)49(69)71-28(7)40(46(66)53-34)55-42(62)32(17-19-38(50)60)51-44(64)36-12-11-21-57(36)29(8)59/h13-16,25-28,32-37,39-41,61H,11-12,17-24H2,1-10H3,(H2,50,60)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,62)/t28-,32-,33-,34-,35+,36-,37-,39-,40-,41+/m0/s1
• InChIKey: SXHHUANHHDDXLK-MSUBYHFVSA-N
• XLogP: -0.23
• TPSA: 305.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.19
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide (CID 163166477) is (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is COc1ccc(C[C@H]2C(=O)N[C@H](CC(C)C)C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CCCN3C(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]3CC[C@H](O)N(C3=O)[C@H](C(C)C)C(=O)N2C)cc1.

What is the InChIKey of (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

The InChIKey is SXHHUANHHDDXLK-MSUBYHFVSA-N. The full InChI is InChI=1S/C49H75N9O13/c1-25(2)22-34-43(63)52-33-18-20-39(61)58(47(33)67)41(27(5)6)48(68)56(9)37(24-30-13-15-31(70-10)16-14-30)45(65)54-35(23-26(3)4)49(69)71-28(7)40(46(66)53-34)55-42(62)32(17-19-38(50)60)51-44(64)36-12-11-21-57(36)29(8)59/h13-16,25-28,32-37,39-41,61H,11-12,17-24H2,1-10H3,(H2,50,60)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,62)/t28-,32-,33-,34-,35+,36-,37-,39-,40-,41+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide?

(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide has a molecular weight of 998.19 g/mol, XLogP of -0.23, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2R,5S,8R,11S,12S,15S,18S,21S)-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-8,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide is sourced from PubChem (CID 163166477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).