(2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide

C58H87N7O15 — CID 59680831

About (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide

(2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide (PubChem CID 59680831) has the molecular formula C58H87N7O15 and a molecular weight of 1122.37 g/mol. Its IUPAC name is (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide
• PubChem CID: 59680831
• Molecular Formula: C58H87N7O15
• Molecular Weight: 1122.37 g/mol
• Exact Mass: 1121.63
• IUPAC Name: (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N2CC[C@]3(CCCN3C(=O)C(C)=O)C2=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/C58H87N7O15/c1-14-34(8)46-44(67)30-45(68)80-49(33(6)7)48(69)35(9)50(70)59-40(27-31(2)3)54(74)63-24-15-17-41(63)55(75)62(12)43(29-38-18-20-39(78-13)21-19-38)56(76)79-37(11)47(52(72)60-46)61-51(71)42(28-32(4)5)64-26-23-58(57(64)77)22-16-25-65(58)53(73)36(10)66/h18-21,31-35,37,40-44,46-47,49,67H,14-17,22-30H2,1-13H3,(H,59,70)(H,60,72)(H,61,71)/t34-,35-,37+,40-,41-,42+,43-,44-,46+,47-,49-,58+/m0/s1
• InChIKey: OFTPRCSHJDUGLT-VJDUYMAFSA-N
• XLogP: 2.67
• TPSA: 284.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.37
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

The IUPAC name of (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide (CID 59680831) is (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide.

What is the SMILES notation for (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

The canonical SMILES for (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N2CC[C@]3(CCCN3C(=O)C(C)=O)C2=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 (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

The InChIKey is OFTPRCSHJDUGLT-VJDUYMAFSA-N. The full InChI is InChI=1S/C58H87N7O15/c1-14-34(8)46-44(67)30-45(68)80-49(33(6)7)48(69)35(9)50(70)59-40(27-31(2)3)54(74)63-24-15-17-41(63)55(75)62(12)43(29-38-18-20-39(78-13)21-19-38)56(76)79-37(11)47(52(72)60-46)61-51(71)42(28-32(4)5)64-26-23-58(57(64)77)22-16-25-65(58)53(73)36(10)66/h18-21,31-35,37,40-44,46-47,49,67H,14-17,22-30H2,1-13H3,(H,59,70)(H,60,72)(H,61,71)/t34-,35-,37+,40-,41-,42+,43-,44-,46+,47-,49-,58+/m0/s1.

What are the key properties of (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

(2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide has a molecular weight of 1122.37 g/mol, XLogP of 2.67, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S,6S,8S,12S,13R,16S,17R,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]-4-methyl-2-[(5R)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide is sourced from PubChem (CID 59680831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).