(2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide

C74H116N14O15 — CID 170687087

About (2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide

(2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide (PubChem CID 170687087) has the molecular formula C74H116N14O15 and a molecular weight of 1441.82 g/mol. Its IUPAC name is (2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide.

Molecular Properties

• Compound Name: (2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide
• PubChem CID: 170687087
• Molecular Formula: C74H116N14O15
• Molecular Weight: 1441.82 g/mol
• Exact Mass: 1440.87
• IUPAC Name: (2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N2CCCCC2)NC1=O
• InChI: InChI=1S/C74H116N14O15/c1-42(2)35-53-64(93)80-55(71(100)85(17)57(39-52-31-25-21-26-32-52)65(94)76-48(11)70(99)88-33-27-22-28-34-88)40-59(90)75-46(9)68(97)86(18)58(37-44(5)6)73(102)83(15)49(12)63(92)81-61(50(13)89)74(103)82(14)41-60(91)78-54(38-51-29-23-20-24-30-51)72(101)87(19)62(45(7)8)67(96)77-47(10)69(98)84(16)56(36-43(3)4)66(95)79-53/h20-21,23-26,29-32,42-50,53-58,61-62,89H,22,27-28,33-41H2,1-19H3,(H,75,90)(H,76,94)(H,77,96)(H,78,91)(H,79,95)(H,80,93)(H,81,92)/t46-,47+,48+,49+,50-,53+,54+,55+,56+,57+,58+,61+,62+/m1/s1
• InChIKey: MVJPPZRZHUEFMK-NEZIILNJSA-N
• XLogP: 1.13
• TPSA: 366.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.82
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide?

The IUPAC name of (2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide (CID 170687087) is (2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide.

What is the SMILES notation for (2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide?

The canonical SMILES for (2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N2CCCCC2)NC1=O.

What is the InChIKey of (2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide?

The InChIKey is MVJPPZRZHUEFMK-NEZIILNJSA-N. The full InChI is InChI=1S/C74H116N14O15/c1-42(2)35-53-64(93)80-55(71(100)85(17)57(39-52-31-25-21-26-32-52)65(94)76-48(11)70(99)88-33-27-22-28-34-88)40-59(90)75-46(9)68(97)86(18)58(37-44(5)6)73(102)83(15)49(12)63(92)81-61(50(13)89)74(103)82(14)41-60(91)78-54(38-51-29-23-20-24-30-51)72(101)87(19)62(45(7)8)67(96)77-47(10)69(98)84(16)56(36-43(3)4)66(95)79-53/h20-21,23-26,29-32,42-50,53-58,61-62,89H,22,27-28,33-41H2,1-19H3,(H,75,90)(H,76,94)(H,77,96)(H,78,91)(H,79,95)(H,80,93)(H,81,92)/t46-,47+,48+,49+,50-,53+,54+,55+,56+,57+,58+,61+,62+/m1/s1.

What are the key properties of (2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide?

(2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide has a molecular weight of 1441.82 g/mol, XLogP of 1.13, 17 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,8S,11S,17S,20S,23S,26S,29S,32S)-17-benzyl-11-[(1R)-1-hydroxyethyl]-N,2,4,7,8,13,19,23,25-nonamethyl-5,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,34-undecaoxo-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-phenylpropan-2-yl]-20-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-32-carboxamide is sourced from PubChem (CID 170687087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).