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

C47H74N6O11 — CID 163116105

About (2R)-N-[(3S,6S,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(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,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(propan-2-yl)-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 163116105) has the molecular formula C47H74N6O11 and a molecular weight of 899.14 g/mol. Its IUPAC name is (2R)-N-[(3S,6S,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(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,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(propan-2-yl)-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide
• PubChem CID: 163116105
• Molecular Formula: C47H74N6O11
• Molecular Weight: 899.14 g/mol
• Exact Mass: 898.54
• IUPAC Name: (2R)-N-[(3S,6S,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(propan-2-yl)-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O[C@H](C(C)C)C(=O)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@@H]1C
• InChI: InChI=1S/C47H74N6O11/c1-25(2)21-32(48-11)43(58)51-39-30(10)63-47(62)35(23-31-17-14-13-15-18-31)52(12)46(61)34-19-16-20-53(34)45(60)33(22-26(3)4)49-42(57)29(9)40(56)41(28(7)8)64-37(55)24-36(54)38(27(5)6)50-44(39)59/h13-15,17-18,25-30,32-36,38-39,41,48,54H,16,19-24H2,1-12H3,(H,49,57)(H,50,59)(H,51,58)/t29-,30+,32+,33-,34-,35-,36-,38+,39-,41+/m0/s1
• InChIKey: ZCKBWNXBMRGOIJ-FZYZISPCSA-N
• XLogP: 2.31
• TPSA: 229.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.14
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(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,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(propan-2-yl)-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide (CID 163116105) is (2R)-N-[(3S,6S,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(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,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(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,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(propan-2-yl)-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]-4-methyl-2-(methylamino)pentanamide is CN[C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)O[C@H](C(C)C)C(=O)[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)O[C@@H]1C.

What is the InChIKey of (2R)-N-[(3S,6S,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(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 ZCKBWNXBMRGOIJ-FZYZISPCSA-N. The full InChI is InChI=1S/C47H74N6O11/c1-25(2)21-32(48-11)43(58)51-39-30(10)63-47(62)35(23-31-17-14-13-15-18-31)52(12)46(61)34-19-16-20-53(34)45(60)33(22-26(3)4)49-42(57)29(9)40(56)41(28(7)8)64-37(55)24-36(54)38(27(5)6)50-44(39)59/h13-15,17-18,25-30,32-36,38-39,41,48,54H,16,19-24H2,1-12H3,(H,49,57)(H,50,59)(H,51,58)/t29-,30+,32+,33-,34-,35-,36-,38+,39-,41+/m0/s1.

What are the key properties of (2R)-N-[(3S,6S,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(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,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(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 899.14 g/mol, XLogP of 2.31, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S,6S,8R,12S,13R,16S,17R,20S,23S)-20-benzyl-12-hydroxy-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8,13-di(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 163116105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).