(2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide

C53H87N7O11 — CID 59886261

About (2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide

(2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide (PubChem CID 59886261) has the molecular formula C53H87N7O11 and a molecular weight of 998.32 g/mol. Its IUPAC name is (2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide
• PubChem CID: 59886261
• Molecular Formula: C53H87N7O11
• Molecular Weight: 998.32 g/mol
• Exact Mass: 997.65
• IUPAC Name: (2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide
• SMILES: CC[C@H](C)[C@H]1NC(=O)C(NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(C)(C)C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)NC(=O)CC1O
• InChI: InChI=1S/C53H87N7O11/c1-17-32(8)44-41(61)28-42(62)55-43(31(6)7)46(63)33(9)48(65)54-37(25-29(2)3)51(68)60-24-18-19-38(60)47(64)53(11,12)59(15)40(27-35-20-22-36(70-16)23-21-35)52(69)71-34(10)45(50(67)56-44)57-49(66)39(58(13)14)26-30(4)5/h20-23,29-34,37-41,43-45,61H,17-19,24-28H2,1-16H3,(H,54,65)(H,55,62)(H,56,67)(H,57,66)/t32-,33-,34+,37-,38?,39+,40-,41?,43-,44+,45?/m0/s1
• InChIKey: ORAAPFIRKHECMQ-DDTMKKAGSA-N
• XLogP: 3.44
• TPSA: 233.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.32
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide?

The IUPAC name of (2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide (CID 59886261) is (2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide.

What is the SMILES notation for (2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide?

The canonical SMILES for (2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide is CC[C@H](C)[C@H]1NC(=O)C(NC(=O)[C@@H](CC(C)C)N(C)C)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(C)(C)C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)NC(=O)CC1O.

What is the InChIKey of (2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide?

The InChIKey is ORAAPFIRKHECMQ-DDTMKKAGSA-N. The full InChI is InChI=1S/C53H87N7O11/c1-17-32(8)44-41(61)28-42(62)55-43(31(6)7)46(63)33(9)48(65)54-37(25-29(2)3)51(68)60-24-18-19-38(60)47(64)53(11,12)59(15)40(27-35-20-22-36(70-16)23-21-35)52(69)71-34(10)45(50(67)56-44)57-49(66)39(58(13)14)26-30(4)5/h20-23,29-34,37-41,43-45,61H,17-19,24-28H2,1-16H3,(H,54,65)(H,55,62)(H,56,67)(H,57,66)/t32-,33-,34+,37-,38?,39+,40-,41?,43-,44+,45?/m0/s1.

What are the key properties of (2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide?

(2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide has a molecular weight of 998.32 g/mol, XLogP of 3.44, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S,6S,8S,13R,17R,20S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21,22,22-pentamethyl-3-(2-methylpropyl)-2,5,7,10,15,19,23-heptaoxo-8-propan-2-yl-18-oxa-1,4,9,14,21-pentazabicyclo[22.3.0]heptacosan-16-yl]-2-(dimethylamino)-4-methylpentanamide is sourced from PubChem (CID 59886261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).