2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide

C76H104N18O18S2 — CID 155636784

About 2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide

2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide (PubChem CID 155636784) has the molecular formula C76H104N18O18S2 and a molecular weight of 1621.91 g/mol. Its IUPAC name is 2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide
• PubChem CID: 155636784
• Molecular Formula: C76H104N18O18S2
• Molecular Weight: 1621.91 g/mol
• Exact Mass: 1620.72
• IUPAC Name: 2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide
• SMILES: C[C@@H]1NNCC(=O)C(=O)[C@H](CS)NNC(CS)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)C(=O)[C@H](CCCCN)NN[C@@H](Cc2c[nH]c3ccccc23)C(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)C(CCCCN)NC1=O
• InChI: InChI=1S/C76H104N18O18S2/c1-41-69(105)82-51(28-16-18-30-78)70(106)85-56(35-61(79)99)72(108)84-54(32-45-21-9-5-10-22-45)71(107)83-52(31-44-19-7-4-8-20-44)66(102)67(103)53(34-47-36-80-49-26-14-13-25-48(47)49)92-91-50(27-15-17-29-77)65(101)68(104)62(42(2)96)88-73(109)55(33-46-23-11-6-12-24-46)86-76(112)63(43(3)97)89-74(110)57(38-95)87-75(111)59(40-114)94-93-58(39-113)64(100)60(98)37-81-90-41/h4-14,19-26,36,41-43,50-59,62-63,80-81,90-97,113-114H,15-18,27-35,37-40,77-78H2,1-3H3,(H2,79,99)(H,82,105)(H,83,107)(H,84,108)(H,85,106)(H,86,112)(H,87,111)(H,88,109)(H,89,110)/t41-,42+,43+,50-,51?,52-,53-,54?,55-,56-,57-,58-,59?,62-,63-/m0/s1
• InChIKey: JOAZMELHJRXDCK-INBSOIGISA-N
• XLogP: -5.36
• TPSA: 579.01 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.91
LogP ≤ 5	-5.36
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide?

The IUPAC name of 2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide (CID 155636784) is 2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide.

What is the SMILES notation for 2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide?

The canonical SMILES for 2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide is C[C@@H]1NNCC(=O)C(=O)[C@H](CS)NNC(CS)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)C(=O)[C@H](CCCCN)NN[C@@H](Cc2c[nH]c3ccccc23)C(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)C(CCCCN)NC1=O.

What is the InChIKey of 2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide?

The InChIKey is JOAZMELHJRXDCK-INBSOIGISA-N. The full InChI is InChI=1S/C76H104N18O18S2/c1-41-69(105)82-51(28-16-18-30-78)70(106)85-56(35-61(79)99)72(108)84-54(32-45-21-9-5-10-22-45)71(107)83-52(31-44-19-7-4-8-20-44)66(102)67(103)53(34-47-36-80-49-26-14-13-25-48(47)49)92-91-50(27-15-17-29-77)65(101)68(104)62(42(2)96)88-73(109)55(33-46-23-11-6-12-24-46)86-76(112)63(43(3)97)89-74(110)57(38-95)87-75(111)59(40-114)94-93-58(39-113)64(100)60(98)37-81-90-41/h4-14,19-26,36,41-43,50-59,62-63,80-81,90-97,113-114H,15-18,27-35,37-40,77-78H2,1-3H3,(H2,79,99)(H,82,105)(H,83,107)(H,84,108)(H,85,106)(H,86,112)(H,87,111)(H,88,109)(H,89,110)/t41-,42+,43+,50-,51?,52-,53-,54?,55-,56-,57-,58-,59?,62-,63-/m0/s1.

What are the key properties of 2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide?

2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide has a molecular weight of 1621.91 g/mol, XLogP of -5.36, 23 rotatable bonds, 23 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,9S,15S,18S,21S,24S,27S,30S,33S,39R)-6,21-bis(4-aminobutyl)-12,15,27-tribenzyl-24,30-bis[(1R)-1-hydroxyethyl]-33-(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-3-methyl-4,7,10,13,16,17,22,23,26,29,32,35,40,41-tetradecaoxo-36,39-bis(sulfanylmethyl)-1,2,5,8,11,14,19,20,25,28,31,34,37,38-tetradecazacyclodotetracont-9-yl]acetamide is sourced from PubChem (CID 155636784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).