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

C81H115N17O20 — CID 177080544

About 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-hexyl-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-27-[4-(prop-2-enoxycarbonylamino)butyl]-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,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-hexyl-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-27-[4-(prop-2-enoxycarbonylamino)butyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid (PubChem CID 177080544) has the molecular formula C81H115N17O20 and a molecular weight of 1646.91 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-hexyl-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-27-[4-(prop-2-enoxycarbonylamino)butyl]-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,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-hexyl-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-27-[4-(prop-2-enoxycarbonylamino)butyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid
• PubChem CID: 177080544
• Molecular Formula: C81H115N17O20
• Molecular Weight: 1646.91 g/mol
• Exact Mass: 1645.85
• IUPAC Name: 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-hexyl-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-27-[4-(prop-2-enoxycarbonylamino)butyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid
• SMILES: C=CCOC(=O)NCCCC[C@@H]1NC(=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)NC(=O)[C@H](CCCCCC)NC(=O)[C@H](Cc2ccc(CNC(=O)COCCOCCN)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC1=O
• InChI: InChI=1S/C81H115N17O20/c1-4-6-7-11-23-61-75(109)92-63(45-56-48-85-58-22-13-12-21-57(56)58)73(107)87-49-67(99)89-60(25-14-16-32-83-80(114)97-37-35-96(36-38-97)51-71(104)105)74(108)94-64(46-70(102)103)79(113)98-34-18-26-65(98)77(111)91-59(24-15-17-33-84-81(115)118-39-5-2)72(106)88-50-69(101)95(3)66(44-53-19-9-8-10-20-53)78(112)93-62(76(110)90-61)43-54-27-29-55(30-28-54)47-86-68(100)52-117-42-41-116-40-31-82/h5,8-10,12-13,19-22,27-30,48,59-66,85H,2,4,6-7,11,14-18,23-26,31-47,49-52,82H2,1,3H3,(H,83,114)(H,84,115)(H,86,100)(H,87,107)(H,88,106)(H,89,99)(H,90,110)(H,91,111)(H,92,109)(H,93,112)(H,94,108)(H,102,103)(H,104,105)/t59-,60-,61-,62-,63-,64-,65+,66-/m0/s1
• InChIKey: PHVIYAYHFCGHGP-HHJNTFIFSA-N
• XLogP: -0.11
• TPSA: 511.30 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.91
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-hexyl-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-27-[4-(prop-2-enoxycarbonylamino)butyl]-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,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-hexyl-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-27-[4-(prop-2-enoxycarbonylamino)butyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid (CID 177080544) is 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-hexyl-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-27-[4-(prop-2-enoxycarbonylamino)butyl]-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,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-hexyl-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-27-[4-(prop-2-enoxycarbonylamino)butyl]-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,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-hexyl-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-27-[4-(prop-2-enoxycarbonylamino)butyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid is C=CCOC(=O)NCCCC[C@@H]1NC(=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)NC(=O)[C@H](CCCCCC)NC(=O)[C@H](Cc2ccc(CNC(=O)COCCOCCN)cc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC1=O.

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

The InChIKey is PHVIYAYHFCGHGP-HHJNTFIFSA-N. The full InChI is InChI=1S/C81H115N17O20/c1-4-6-7-11-23-61-75(109)92-63(45-56-48-85-58-22-13-12-21-57(56)58)73(107)87-49-67(99)89-60(25-14-16-32-83-80(114)97-37-35-96(36-38-97)51-71(104)105)74(108)94-64(46-70(102)103)79(113)98-34-18-26-65(98)77(111)91-59(24-15-17-33-84-81(115)118-39-5-2)72(106)88-50-69(101)95(3)66(44-53-19-9-8-10-20-53)78(112)93-62(76(110)90-61)43-54-27-29-55(30-28-54)47-86-68(100)52-117-42-41-116-40-31-82/h5,8-10,12-13,19-22,27-30,48,59-66,85H,2,4,6-7,11,14-18,23-26,31-47,49-52,82H2,1,3H3,(H,83,114)(H,84,115)(H,86,100)(H,87,107)(H,88,106)(H,89,99)(H,90,110)(H,91,111)(H,92,109)(H,93,112)(H,94,108)(H,102,103)(H,104,105)/t59-,60-,61-,62-,63-,64-,65+,66-/m0/s1.

What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-hexyl-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-27-[4-(prop-2-enoxycarbonylamino)butyl]-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,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-hexyl-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-27-[4-(prop-2-enoxycarbonylamino)butyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid has a molecular weight of 1646.91 g/mol, XLogP of -0.11, 36 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,12S,15S,18S,21S,27S,30R)-18-[[4-[[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-hexyl-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-27-[4-(prop-2-enoxycarbonylamino)butyl]-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid is sourced from PubChem (CID 177080544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).