(2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide

C57H89N7O16 — CID 135746303

About (2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide

(2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 135746303) has the molecular formula C57H89N7O16 and a molecular weight of 1128.37 g/mol. Its IUPAC name is (2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 135746303
• Molecular Formula: C57H89N7O16
• Molecular Weight: 1128.37 g/mol
• Exact Mass: 1127.64
• IUPAC Name: (2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)O)[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/C57H89N7O16/c1-15-32(8)46-44(67)27-45(68)80-49(31(6)7)48(69)33(9)50(70)58-39(23-29(2)3)54(74)63-22-16-17-40(63)55(75)62(13)43(25-36-18-20-38(78-14)21-19-36)57(77)79-35(11)47(52(72)59-46)60-51(71)41(24-30(4)5)61(12)56(76)42-26-37(66)28-64(42)53(73)34(10)65/h18-21,29-35,37,39-44,46-47,49,65-67H,15-17,22-28H2,1-14H3,(H,58,70)(H,59,72)(H,60,71)/t32-,33-,34-,35-,37+,39+,40-,41+,42-,43-,44+,46+,47-,49+/m0/s1
• InChIKey: RHKBSXYAXHKXEG-IEIDMWHBSA-N
• XLogP: 1.29
• TPSA: 308.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.37
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide (CID 135746303) is (2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)O)[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 (2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide?

The InChIKey is RHKBSXYAXHKXEG-IEIDMWHBSA-N. The full InChI is InChI=1S/C57H89N7O16/c1-15-32(8)46-44(67)27-45(68)80-49(31(6)7)48(69)33(9)50(70)58-39(23-29(2)3)54(74)63-22-16-17-40(63)55(75)62(13)43(25-36-18-20-38(78-14)21-19-36)57(77)79-35(11)47(52(72)59-46)60-51(71)41(24-30(4)5)61(12)56(76)42-26-37(66)28-64(42)53(73)34(10)65/h18-21,29-35,37,39-44,46-47,49,65-67H,15-17,22-28H2,1-14H3,(H,58,70)(H,59,72)(H,60,71)/t32-,33-,34-,35-,37+,39+,40-,41+,42-,43-,44+,46+,47-,49+/m0/s1.

What are the key properties of (2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide?

(2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 1128.37 g/mol, XLogP of 1.29, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2R)-1-[[(3R,6S,8R,12R,13R,16S,17S,20S,23S)-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]amino]-4-methyl-1-oxopentan-2-yl]-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 135746303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).