N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide

C58H91N7O14 — CID 163114444

About N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide

N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 163114444) has the molecular formula C58H91N7O14 and a molecular weight of 1110.40 g/mol. Its IUPAC name is N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 163114444
• Molecular Formula: C58H91N7O14
• Molecular Weight: 1110.40 g/mol
• Exact Mass: 1109.66
• IUPAC Name: N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(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)C2CCCN2C(=O)C(C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1C
• InChI: InChI=1S/C58H91N7O14/c1-16-34(8)47-35(9)29-46(67)79-50(33(6)7)49(68)36(10)51(69)59-41(27-31(2)3)55(73)65-26-18-20-43(65)57(75)63(14)45(30-39-21-23-40(77-15)24-22-39)58(76)78-38(12)48(53(71)60-47)61-52(70)44(28-32(4)5)62(13)56(74)42-19-17-25-64(42)54(72)37(11)66/h21-24,31-38,41-45,47-48,50,66H,16-20,25-30H2,1-15H3,(H,59,69)(H,60,71)(H,61,70)/t34-,35-,36-,37?,38+,41-,42?,43?,44+,45-,47+,48-,50-/m0/s1
• InChIKey: VJQOGLAQUZWYAH-SAJNJINNSA-N
• XLogP: 3.59
• TPSA: 267.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.40
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide (CID 163114444) is N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(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)C2CCCN2C(=O)C(C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1C.

What is the InChIKey of N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide?

The InChIKey is VJQOGLAQUZWYAH-SAJNJINNSA-N. The full InChI is InChI=1S/C58H91N7O14/c1-16-34(8)47-35(9)29-46(67)79-50(33(6)7)49(68)36(10)51(69)59-41(27-31(2)3)55(73)65-26-18-20-43(65)57(75)63(14)45(30-39-21-23-40(77-15)24-22-39)58(76)78-38(12)48(53(71)60-47)61-52(70)44(28-32(4)5)62(13)56(74)42-19-17-25-64(42)54(72)37(11)66/h21-24,31-38,41-45,47-48,50,66H,16-20,25-30H2,1-15H3,(H,59,69)(H,60,71)(H,61,70)/t34-,35-,36-,37?,38+,41-,42?,43?,44+,45-,47+,48-,50-/m0/s1.

What are the key properties of N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide?

N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 1110.40 g/mol, XLogP of 3.59, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-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-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163114444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).