3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide

C74H117N13O13 — CID 170687309

About 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide

3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide (PubChem CID 170687309) has the molecular formula C74H117N13O13 and a molecular weight of 1396.83 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide
• PubChem CID: 170687309
• Molecular Formula: C74H117N13O13
• Molecular Weight: 1396.83 g/mol
• Exact Mass: 1395.89
• IUPAC Name: 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide
• SMILES: CNC(=O)CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O
• InChI: InChI=1S/C74H117N13O13/c1-44(2)37-54-70(96)85(18)59(42-52-31-25-21-26-32-52)67(93)79-55(41-51-29-23-20-24-30-51)71(97)86(19)60(40-47(7)8)73(99)81(14)49(11)68(94)83(16)57(38-45(3)4)65(91)76-53(33-34-61(88)75-13)64(90)77-56(72(98)87-35-27-22-28-36-87)43-62(89)80-63(48(9)10)74(100)82(15)50(12)69(95)84(17)58(39-46(5)6)66(92)78-54/h20-21,23-26,29-32,44-50,53-60,63H,22,27-28,33-43H2,1-19H3,(H,75,88)(H,76,91)(H,77,90)(H,78,92)(H,79,93)(H,80,89)/t49-,50-,53-,54-,55-,56-,57-,58-,59-,60-,63+/m0/s1
• InChIKey: FARSZZCCIXBNHU-IYSKYPJXSA-N
• XLogP: 3.68
• TPSA: 316.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.83
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide?

The IUPAC name of 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide (CID 170687309) is 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide.

What is the SMILES notation for 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide?

The canonical SMILES for 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide is CNC(=O)CC[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C(C)C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC1=O.

What is the InChIKey of 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide?

The InChIKey is FARSZZCCIXBNHU-IYSKYPJXSA-N. The full InChI is InChI=1S/C74H117N13O13/c1-44(2)37-54-70(96)85(18)59(42-52-31-25-21-26-32-52)67(93)79-55(41-51-29-23-20-24-30-51)71(97)86(19)60(40-47(7)8)73(99)81(14)49(11)68(94)83(16)57(38-45(3)4)65(91)76-53(33-34-61(88)75-13)64(90)77-56(72(98)87-35-27-22-28-36-87)43-62(89)80-63(48(9)10)74(100)82(15)50(12)69(95)84(17)58(39-46(5)6)66(92)78-54/h20-21,23-26,29-32,44-50,53-60,63H,22,27-28,33-43H2,1-19H3,(H,75,88)(H,76,91)(H,77,90)(H,78,92)(H,79,93)(H,80,89)/t49-,50-,53-,54-,55-,56-,57-,58-,59-,60-,63+/m0/s1.

What are the key properties of 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide?

3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide has a molecular weight of 1396.83 g/mol, XLogP of 3.68, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,34S)-15,18-dibenzyl-7,9,10,13,19,25,27,28-octamethyl-6,12,21,24-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-3-yl]-N-methylpropanamide is sourced from PubChem (CID 170687309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).