2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid

C76H106N16O18 — CID 177080502

About 2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid

2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid (PubChem CID 177080502) has the molecular formula C76H106N16O18 and a molecular weight of 1531.78 g/mol. Its IUPAC name is 2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid
• PubChem CID: 177080502
• Molecular Formula: C76H106N16O18
• Molecular Weight: 1531.78 g/mol
• Exact Mass: 1530.79
• IUPAC Name: 2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid
• SMILES: CCCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(CNC(=O)COCCOCCN)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C(=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/C76H106N16O18/c1-3-4-5-9-20-56-70(102)85-58(41-52-44-79-54-19-11-10-18-53(52)54)68(100)81-45-63(93)83-55(21-12-13-29-78-76(108)90-34-32-89(33-35-90)47-67(98)99)69(101)87-59(42-66(96)97)74(106)92-31-15-23-61(92)75(107)91-30-14-22-60(91)72(104)82-46-65(95)88(2)62(40-49-16-7-6-8-17-49)73(105)86-57(71(103)84-56)39-50-24-26-51(27-25-50)43-80-64(94)48-110-38-37-109-36-28-77/h6-8,10-11,16-19,24-27,44,55-62,79H,3-5,9,12-15,20-23,28-43,45-48,77H2,1-2H3,(H,78,108)(H,80,94)(H,81,100)(H,82,104)(H,83,93)(H,84,103)(H,85,102)(H,86,105)(H,87,101)(H,96,97)(H,98,99)/t55-,56-,57-,58-,59-,60-,61+,62-/m0/s1
• InChIKey: GMFPKXDFKUMAKT-VWDYPKDESA-N
• XLogP: -0.69
• TPSA: 464.18 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.78
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid?

The IUPAC name of 2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid (CID 177080502) is 2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid.

What is the SMILES notation for 2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid?

The canonical SMILES for 2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid is CCCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(CNC(=O)COCCOCCN)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@@H]2CCCN2C(=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-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid?

The InChIKey is GMFPKXDFKUMAKT-VWDYPKDESA-N. The full InChI is InChI=1S/C76H106N16O18/c1-3-4-5-9-20-56-70(102)85-58(41-52-44-79-54-19-11-10-18-53(52)54)68(100)81-45-63(93)83-55(21-12-13-29-78-76(108)90-34-32-89(33-35-90)47-67(98)99)69(101)87-59(42-66(96)97)74(106)92-31-15-23-61(92)75(107)91-30-14-22-60(91)72(104)82-46-65(95)88(2)62(40-49-16-7-6-8-17-49)73(105)86-57(71(103)84-56)39-50-24-26-51(27-25-50)43-80-64(94)48-110-38-37-109-36-28-77/h6-8,10-11,16-19,24-27,44,55-62,79H,3-5,9,12-15,20-23,28-43,45-48,77H2,1-2H3,(H,78,108)(H,80,94)(H,81,100)(H,82,104)(H,83,93)(H,84,103)(H,85,102)(H,86,105)(H,87,101)(H,96,97)(H,98,99)/t55-,56-,57-,58-,59-,60-,61+,62-/m0/s1.

What are the key properties of 2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid?

2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid has a molecular weight of 1531.78 g/mol, XLogP of -0.69, 29 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,9S,12S,18S,21S,24S,27S,33S)-24-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-27-benzyl-12-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-21-hexyl-18-(1H-indol-3-ylmethyl)-28-methyl-2,8,11,14,17,20,23,26,29,32-decaoxo-1,7,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.03,7]hexatriacontan-9-yl]acetic acid is sourced from PubChem (CID 177080502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).