(3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide

C80H107N27O15S — CID 167236078

About (3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide

(3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (PubChem CID 167236078) has the molecular formula C80H107N27O15S and a molecular weight of 1718.98 g/mol. Its IUPAC name is (3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
• PubChem CID: 167236078
• Molecular Formula: C80H107N27O15S
• Molecular Weight: 1718.98 g/mol
• Exact Mass: 1717.82
• IUPAC Name: (3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](C(=C)c2cnc[nH]2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CSC[C@H](C(=O)NCC(N)=O)NC(=O)[C@@H](Cc2cncn2C)NC1=O
• InChI: InChI=1S/C80H107N27O15S/c1-6-44(2)66-77(121)102-56(29-48-32-91-52-22-14-13-21-51(48)52)73(117)105-67(45(3)59-35-87-42-95-59)76(120)93-37-64(110)97-60(38-108)74(118)99-54(24-16-26-90-80(84)85)78(122)107(5)62(28-47-19-11-8-12-20-47)75(119)101-57(30-49-33-86-41-94-49)70(114)98-53(23-15-25-89-79(82)83)69(113)100-58(31-50-34-88-43-106(50)4)71(115)103-61(68(112)92-36-63(81)109)39-123-40-65(111)96-55(72(116)104-66)27-46-17-9-7-10-18-46/h7-14,17-22,32-35,41-44,53-58,60-62,66-67,91,108H,3,6,15-16,23-31,36-40H2,1-2,4-5H3,(H2,81,109)(H,86,94)(H,87,95)(H,92,112)(H,93,120)(H,96,111)(H,97,110)(H,98,114)(H,99,118)(H,100,113)(H,101,119)(H,102,121)(H,103,115)(H,104,116)(H,105,117)(H4,82,83,89)(H4,84,85,90)/t44-,53-,54-,55-,56-,57-,58-,60-,61-,62-,66-,67-/m1/s1
• InChIKey: YXKLSHGPQJNOKN-LKYQWWGXSA-N
• XLogP: -4.72
• TPSA: 647.60 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.98
LogP ≤ 5	-4.72
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The IUPAC name of (3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (CID 167236078) is (3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide.

What is the SMILES notation for (3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The canonical SMILES for (3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide is [H]/N=C(\N)NCCC[C@H]1NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](C(=C)c2cnc[nH]2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CSC[C@H](C(=O)NCC(N)=O)NC(=O)[C@@H](Cc2cncn2C)NC1=O.

What is the InChIKey of (3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The InChIKey is YXKLSHGPQJNOKN-LKYQWWGXSA-N. The full InChI is InChI=1S/C80H107N27O15S/c1-6-44(2)66-77(121)102-56(29-48-32-91-52-22-14-13-21-51(48)52)73(117)105-67(45(3)59-35-87-42-95-59)76(120)93-37-64(110)97-60(38-108)74(118)99-54(24-16-26-90-80(84)85)78(122)107(5)62(28-47-19-11-8-12-20-47)75(119)101-57(30-49-33-86-41-94-49)70(114)98-53(23-15-25-89-79(82)83)69(113)100-58(31-50-34-88-43-106(50)4)71(115)103-61(68(112)92-36-63(81)109)39-123-40-65(111)96-55(72(116)104-66)27-46-17-9-7-10-18-46/h7-14,17-22,32-35,41-44,53-58,60-62,66-67,91,108H,3,6,15-16,23-31,36-40H2,1-2,4-5H3,(H2,81,109)(H,86,94)(H,87,95)(H,92,112)(H,93,120)(H,96,111)(H,97,110)(H,98,114)(H,99,118)(H,100,113)(H,101,119)(H,102,121)(H,103,115)(H,104,116)(H,105,117)(H4,82,83,89)(H4,84,85,90)/t44-,53-,54-,55-,56-,57-,58-,60-,61-,62-,66-,67-/m1/s1.

What are the key properties of (3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

(3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide has a molecular weight of 1718.98 g/mol, XLogP of -4.72, 26 rotatable bonds, 23 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9R,12R,15R,18R,21R,27R,30R,33R,36R)-N-(2-amino-2-oxoethyl)-15,36-dibenzyl-33-[(2R)-butan-2-yl]-9,18-bis(3-carbamimidamidopropyl)-21-(hydroxymethyl)-27-[1-(1H-imidazol-5-yl)ethenyl]-12-(1H-imidazol-5-ylmethyl)-30-(1H-indol-3-ylmethyl)-16-methyl-6-[(3-methylimidazol-4-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide is sourced from PubChem (CID 167236078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).