2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid

C67H91N15O16 — CID 177080539

About 2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid

2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid (PubChem CID 177080539) has the molecular formula C67H91N15O16 and a molecular weight of 1362.55 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid
• PubChem CID: 177080539
• Molecular Formula: C67H91N15O16
• Molecular Weight: 1362.55 g/mol
• Exact Mass: 1361.68
• IUPAC Name: 2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid
• SMILES: CCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(OCCN)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)CNC(=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/C67H91N15O16/c1-3-4-6-18-49-62(92)76-51(35-44-37-70-47-17-10-9-16-46(44)47)60(90)72-39-56(84)74-48(19-11-12-26-69-67(97)81-30-28-80(29-31-81)41-59(88)89)61(91)78-52(36-58(86)87)66(96)82-27-13-20-53(82)64(94)73-38-55(83)71-40-57(85)79(2)54(34-42-14-7-5-8-15-42)65(95)77-50(63(93)75-49)33-43-21-23-45(24-22-43)98-32-25-68/h5,7-10,14-17,21-24,37,48-54,70H,3-4,6,11-13,18-20,25-36,38-41,68H2,1-2H3,(H,69,97)(H,71,83)(H,72,90)(H,73,94)(H,74,84)(H,75,93)(H,76,92)(H,77,95)(H,78,91)(H,86,87)(H,88,89)/t48-,49-,50-,51-,52-,53+,54-/m0/s1
• InChIKey: PXYXNLSHEPYVDJ-ZYWWURNJSA-N
• XLogP: -1.23
• TPSA: 434.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.55
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid (CID 177080539) is 2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid is CCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(OCCN)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)CNC(=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 2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid?

The InChIKey is PXYXNLSHEPYVDJ-ZYWWURNJSA-N. The full InChI is InChI=1S/C67H91N15O16/c1-3-4-6-18-49-62(92)76-51(35-44-37-70-47-17-10-9-16-46(44)47)60(90)72-39-56(84)74-48(19-11-12-26-69-67(97)81-30-28-80(29-31-81)41-59(88)89)61(91)78-52(36-58(86)87)66(96)82-27-13-20-53(82)64(94)73-38-55(83)71-40-57(85)79(2)54(34-42-14-7-5-8-15-42)65(95)77-50(63(93)75-49)33-43-21-23-45(24-22-43)98-32-25-68/h5,7-10,14-17,21-24,37,48-54,70H,3-4,6,11-13,18-20,25-36,38-41,68H2,1-2H3,(H,69,97)(H,71,83)(H,72,90)(H,73,94)(H,74,84)(H,75,93)(H,76,92)(H,77,95)(H,78,91)(H,86,87)(H,88,89)/t48-,49-,50-,51-,52-,53+,54-/m0/s1.

What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid?

2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid has a molecular weight of 1362.55 g/mol, XLogP of -1.23, 22 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,12S,15S,18S,21S,30R)-18-[[4-(2-aminoethoxy)phenyl]methyl]-21-benzyl-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-pentyl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid is sourced from PubChem (CID 177080539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).