(3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide

C82H126N14O15 — CID 160700296

About (3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide

(3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide (PubChem CID 160700296) has the molecular formula C82H126N14O15 and a molecular weight of 1547.99 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide
• PubChem CID: 160700296
• Molecular Formula: C82H126N14O15
• Molecular Weight: 1547.99 g/mol
• Exact Mass: 1546.95
• IUPAC Name: (3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide
• SMILES: CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C[C@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)C[C@@H](C)C(=O)N2CCCCC2)CC(=O)N[C@@H](Cc2nn[nH]n2)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C
• InChI: InChI=1S/C82H126N14O15/c1-48(2)36-62-69(100)45-60(55(13)97)79(108)89(14)47-73(103)91(16)65(38-50(5)6)75(104)84-74(52(9)10)70(101)42-58(78(107)93(18)64(40-56-30-24-21-25-31-56)67(98)39-53(11)76(105)96-34-28-23-29-35-96)43-72(102)83-61(46-71-85-87-88-86-71)81(110)94(19)63(37-49(3)4)68(99)44-59(51(7)8)80(109)95(20)66(41-57-32-26-22-27-33-57)82(111)90(15)54(12)77(106)92(62)17/h21-22,24-27,30-33,48-55,58-66,74,97H,23,28-29,34-47H2,1-20H3,(H,83,102)(H,84,104)(H,85,86,87,88)/t53-,54+,55-,58+,59-,60+,61+,62+,63+,64+,65+,66+,74+/m1/s1
• InChIKey: RQNKSGZVZJTHNW-NNCZPTBPSA-N
• XLogP: 5.21
• TPSA: 363.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.99
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide?

The IUPAC name of (3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide (CID 160700296) is (3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide.

What is the SMILES notation for (3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide?

The canonical SMILES for (3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide is CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C[C@H](C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)C[C@@H](C)C(=O)N2CCCCC2)CC(=O)N[C@@H](Cc2nn[nH]n2)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C.

What is the InChIKey of (3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide?

The InChIKey is RQNKSGZVZJTHNW-NNCZPTBPSA-N. The full InChI is InChI=1S/C82H126N14O15/c1-48(2)36-62-69(100)45-60(55(13)97)79(108)89(14)47-73(103)91(16)65(38-50(5)6)75(104)84-74(52(9)10)70(101)42-58(78(107)93(18)64(40-56-30-24-21-25-31-56)67(98)39-53(11)76(105)96-34-28-23-29-35-96)43-72(102)83-61(46-71-85-87-88-86-71)81(110)94(19)63(37-49(3)4)68(99)44-59(51(7)8)80(109)95(20)66(41-57-32-26-22-27-33-57)82(111)90(15)54(12)77(106)92(62)17/h21-22,24-27,30-33,48-55,58-66,74,97H,23,28-29,34-47H2,1-20H3,(H,83,102)(H,84,104)(H,85,86,87,88)/t53-,54+,55-,58+,59-,60+,61+,62+,63+,64+,65+,66+,74+/m1/s1.

What are the key properties of (3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide?

(3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide has a molecular weight of 1547.99 g/mol, XLogP of 5.21, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,15S,18S,21R,24S,27S,31S,34S)-18-benzyl-9-[(1R)-1-hydroxyethyl]-N,4,7,13,15,16,19,25-octamethyl-N-[(2S,5R)-5-methyl-3,6-dioxo-1-phenyl-6-piperidin-1-ylhexan-2-yl]-3,12,24-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,33-undecaoxo-21,34-di(propan-2-yl)-27-(2H-tetrazol-5-ylmethyl)-1,4,7,13,16,19,25,28-octazacyclotetratriacontane-31-carboxamide is sourced from PubChem (CID 160700296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).