(2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide

C57H90N8O15 — CID 135746390

About (2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 135746390) has the molecular formula C57H90N8O15 and a molecular weight of 1127.39 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 135746390
• Molecular Formula: C57H90N8O15
• Molecular Weight: 1127.39 g/mol
• Exact Mass: 1126.65
• IUPAC Name: (2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-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]2CCCN2C(=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(=N/O)[C@@H](C(C)C)OC(=O)C[C@H]1O
• InChI: InChI=1S/C57H90N8O15/c1-15-33(8)46-44(67)29-45(68)80-49(32(6)7)47(61-77)34(9)50(69)58-39(26-30(2)3)54(73)65-25-17-19-41(65)56(75)63(13)43(28-37-20-22-38(78-14)23-21-37)57(76)79-36(11)48(52(71)59-46)60-51(70)42(27-31(4)5)62(12)55(74)40-18-16-24-64(40)53(72)35(10)66/h20-23,30-36,39-44,46,48-49,66-67,77H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/b61-47-/t33-,34-,35-,36-,39+,40-,41-,42+,43-,44+,46-,48-,49+/m0/s1
• InChIKey: QLUXCHSFJZGFOI-UYWCVQKASA-N
• XLogP: 2.58
• TPSA: 303.42 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	1127.39
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide (CID 135746390) is (2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-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]2CCCN2C(=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(=N/O)[C@@H](C(C)C)OC(=O)C[C@H]1O.

What is the InChIKey of (2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide?

The InChIKey is QLUXCHSFJZGFOI-UYWCVQKASA-N. The full InChI is InChI=1S/C57H90N8O15/c1-15-33(8)46-44(67)29-45(68)80-49(32(6)7)47(61-77)34(9)50(69)58-39(26-30(2)3)54(73)65-25-17-19-41(65)56(75)63(13)43(28-37-20-22-38(78-14)23-21-37)57(76)79-36(11)48(52(71)59-46)60-51(70)42(27-31(4)5)62(12)55(74)40-18-16-24-64(40)53(72)35(10)66/h20-23,30-36,39-44,46,48-49,66-67,77H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/b61-47-/t33-,34-,35-,36-,39+,40-,41-,42+,43-,44+,46-,48-,49+/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide?

(2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 1127.39 g/mol, XLogP of 2.58, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[[(3R,6S,7Z,8R,12R,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-7-hydroxyimino-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,10,15,19,22-hexaoxo-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 135746390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).