3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid

C75H104N16O21 — CID 177080497

About 3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid

3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid (PubChem CID 177080497) has the molecular formula C75H104N16O21 and a molecular weight of 1565.75 g/mol. Its IUPAC name is 3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid
• PubChem CID: 177080497
• Molecular Formula: C75H104N16O21
• Molecular Weight: 1565.75 g/mol
• Exact Mass: 1564.76
• IUPAC Name: 3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid
• SMILES: CCCOCC[C@@H]1NC(=O)[C@H](Cc2ccc(CNC(=O)COCCOCCN)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)N2CCN(CC(=O)O)CC2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C75H104N16O21/c1-3-32-110-33-24-55-70(104)85-57(39-50-42-78-52-15-8-7-14-51(50)52)68(102)80-43-61(92)82-53(16-9-10-26-77-75(109)90-30-28-89(29-31-90)45-66(99)100)69(103)87-58(40-65(97)98)74(108)91-27-11-17-59(91)72(106)84-54(22-23-64(95)96)67(101)81-44-63(94)88(2)60(38-47-12-5-4-6-13-47)73(107)86-56(71(105)83-55)37-48-18-20-49(21-19-48)41-79-62(93)46-112-36-35-111-34-25-76/h4-8,12-15,18-21,42,53-60,78H,3,9-11,16-17,22-41,43-46,76H2,1-2H3,(H,77,109)(H,79,93)(H,80,102)(H,81,101)(H,82,92)(H,83,105)(H,84,106)(H,85,104)(H,86,107)(H,87,103)(H,95,96)(H,97,98)(H,99,100)/t53-,54-,55-,56-,57-,58-,59+,60-/m0/s1
• InChIKey: OXOWBJSQYLDSDE-PKTZFNAXSA-N
• XLogP: -2.48
• TPSA: 519.50 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.75
LogP ≤ 5	-2.48
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid (CID 177080497) is 3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid is CCCOCC[C@@H]1NC(=O)[C@H](Cc2ccc(CNC(=O)COCCOCCN)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=O)N2CCN(CC(=O)O)CC2)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid?

The InChIKey is OXOWBJSQYLDSDE-PKTZFNAXSA-N. The full InChI is InChI=1S/C75H104N16O21/c1-3-32-110-33-24-55-70(104)85-57(39-50-42-78-52-15-8-7-14-51(50)52)68(102)80-43-61(92)82-53(16-9-10-26-77-75(109)90-30-28-89(29-31-90)45-66(99)100)69(103)87-58(40-65(97)98)74(108)91-27-11-17-59(91)72(106)84-54(22-23-64(95)96)67(101)81-44-63(94)88(2)60(38-47-12-5-4-6-13-47)73(107)86-56(71(105)83-55)37-48-18-20-49(21-19-48)41-79-62(93)46-112-36-35-111-34-25-76/h4-8,12-15,18-21,42,53-60,78H,3,9-11,16-17,22-41,43-46,76H2,1-2H3,(H,77,109)(H,79,93)(H,80,102)(H,81,101)(H,82,92)(H,83,105)(H,84,106)(H,85,104)(H,86,107)(H,87,103)(H,95,96)(H,97,98)(H,99,100)/t53-,54-,55-,56-,57-,58-,59+,60-/m0/s1.

What are the key properties of 3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid?

3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid has a molecular weight of 1565.75 g/mol, XLogP of -2.48, 32 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-3-(carboxymethyl)-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15-(2-propoxyethyl)-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-27-yl]propanoic acid is sourced from PubChem (CID 177080497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).