(2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide

C49H78N6O12 — CID 162987053

About (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide

(2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 162987053) has the molecular formula C49H78N6O12 and a molecular weight of 943.19 g/mol. Its IUPAC name is (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide
• PubChem CID: 162987053
• Molecular Formula: C49H78N6O12
• Molecular Weight: 943.19 g/mol
• Exact Mass: 942.57
• IUPAC Name: (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
• InChI: InChI=1S/C49H78N6O12/c1-14-29(8)40-38(56)25-39(57)67-43(28(6)7)42(58)30(9)44(59)51-35(23-27(4)5)47(62)55-21-15-16-36(55)48(63)54(12)37(24-32-17-19-33(65-13)20-18-32)49(64)66-31(10)41(46(61)52-40)53-45(60)34(50-11)22-26(2)3/h17-20,26-31,34-38,40-41,43,50,56H,14-16,21-25H2,1-13H3,(H,51,59)(H,52,61)(H,53,60)/t29-,30-,31+,34+,35-,36+,37-,38-,40+,41-,43-/m0/s1
• InChIKey: XQZOGOCTPKFYKC-KYHMVLIFSA-N
• XLogP: 2.71
• TPSA: 239.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.19
LogP ≤ 5	2.71
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,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide?

The IUPAC name of (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide (CID 162987053) is (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide.

What is the SMILES notation for (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide?

The canonical SMILES for (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O.

What is the InChIKey of (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide?

The InChIKey is XQZOGOCTPKFYKC-KYHMVLIFSA-N. The full InChI is InChI=1S/C49H78N6O12/c1-14-29(8)40-38(56)25-39(57)67-43(28(6)7)42(58)30(9)44(59)51-35(23-27(4)5)47(62)55-21-15-16-36(55)48(63)54(12)37(24-32-17-19-33(65-13)20-18-32)49(64)66-31(10)41(46(61)52-40)53-45(60)34(50-11)22-26(2)3/h17-20,26-31,34-38,40-41,43,50,56H,14-16,21-25H2,1-13H3,(H,51,59)(H,52,61)(H,53,60)/t29-,30-,31+,34+,35-,36+,37-,38-,40+,41-,43-/m0/s1.

What are the key properties of (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide?

(2R)-N-[(3S,6S,8S,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 943.19 g/mol, XLogP of 2.71, 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,12S,13R,16S,17R,20S,23R)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 162987053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).