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

C55H85N7O15 — CID 163193479

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

(2R)-N-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 163193479) has the molecular formula C55H85N7O15 and a molecular weight of 1084.32 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 163193479
• Molecular Formula: C55H85N7O15
• Molecular Weight: 1084.32 g/mol
• Exact Mass: 1083.61
• IUPAC Name: (2R)-N-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-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]-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(O)cc2)NC(=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/C55H85N7O15/c1-13-31(8)44-42(65)27-43(66)77-47(30(6)7)46(67)32(9)48(68)56-37(24-28(2)3)53(73)61-22-14-16-39(61)49(69)57-38(26-35-18-20-36(64)21-19-35)55(75)76-34(11)45(51(71)58-44)59-50(70)41(25-29(4)5)60(12)54(74)40-17-15-23-62(40)52(72)33(10)63/h18-21,28-34,37-42,44-45,47,63-65H,13-17,22-27H2,1-12H3,(H,56,68)(H,57,69)(H,58,71)(H,59,70)/t31-,32-,33-,34+,37-,38-,39-,40+,41+,42-,44-,45-,47-/m0/s1
• InChIKey: GYNLTWNAFWQAEL-FBXWTFEYSA-N
• XLogP: 1.67
• TPSA: 307.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.32
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide (CID 163193479) is (2R)-N-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R)-N-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-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]-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(O)cc2)NC(=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-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide?

The InChIKey is GYNLTWNAFWQAEL-FBXWTFEYSA-N. The full InChI is InChI=1S/C55H85N7O15/c1-13-31(8)44-42(65)27-43(66)77-47(30(6)7)46(67)32(9)48(68)56-37(24-28(2)3)53(73)61-22-14-16-39(61)49(69)57-38(26-35-18-20-36(64)21-19-35)55(75)76-34(11)45(51(71)58-44)59-50(70)41(25-29(4)5)60(12)54(74)40-17-15-23-62(40)52(72)33(10)63/h18-21,28-34,37-42,44-45,47,63-65H,13-17,22-27H2,1-12H3,(H,56,68)(H,57,69)(H,58,71)(H,59,70)/t31-,32-,33-,34+,37-,38-,39-,40+,41+,42-,44-,45-,47-/m0/s1.

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

(2R)-N-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 1084.32 g/mol, XLogP of 1.67, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-hydroxyphenyl)methyl]-6,17-dimethyl-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]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163193479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).