2-[(3S,6S,12S,15S,18S,21S,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-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid

C75H98F2N18O19 — CID 177080505

About 2-[(3S,6S,12S,15S,18S,21S,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-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid (PubChem CID 177080505) has the molecular formula C75H98F2N18O19 and a molecular weight of 1593.71 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15S,18S,21S,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-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid
• PubChem CID: 177080505
• Molecular Formula: C75H98F2N18O19
• Molecular Weight: 1593.71 g/mol
• Exact Mass: 1592.72
• IUPAC Name: 2-[(3S,6S,12S,15S,18S,21S,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-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid
• SMILES: [C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(CNC(=O)COCCOCCN)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/C75H98F2N18O19/c1-79-59-37-75(76,77)45-95(59)63(99)22-21-53-69(107)88-55(35-49-39-81-51-14-7-6-13-50(49)51)67(105)84-41-61(97)86-52(15-8-9-24-80-74(112)93-28-26-92(27-29-93)43-66(103)104)68(106)90-56(36-65(101)102)73(111)94-25-10-16-57(94)71(109)85-40-60(96)83-42-64(100)91(2)58(34-46-11-4-3-5-12-46)72(110)89-54(70(108)87-53)33-47-17-19-48(20-18-47)38-82-62(98)44-114-32-31-113-30-23-78/h3-7,11-14,17-20,39,52-59,81H,8-10,15-16,21-38,40-45,78H2,2H3,(H,80,112)(H,82,98)(H,83,96)(H,84,105)(H,85,109)(H,86,97)(H,87,108)(H,88,107)(H,89,110)(H,90,106)(H,101,102)(H,103,104)/t52-,53-,54-,55-,56-,57+,58-,59-/m0/s1
• InChIKey: NCUVVUMAMMSIDZ-QHTYSNCLSA-N
• XLogP: -2.64
• TPSA: 497.64 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.71
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15S,18S,21S,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-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid (CID 177080505) is 2-[(3S,6S,12S,15S,18S,21S,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-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid is [C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(CNC(=O)COCCOCCN)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-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid?

The InChIKey is NCUVVUMAMMSIDZ-QHTYSNCLSA-N. The full InChI is InChI=1S/C75H98F2N18O19/c1-79-59-37-75(76,77)45-95(59)63(99)22-21-53-69(107)88-55(35-49-39-81-51-14-7-6-13-50(49)51)67(105)84-41-61(97)86-52(15-8-9-24-80-74(112)93-28-26-92(27-29-93)43-66(103)104)68(106)90-56(36-65(101)102)73(111)94-25-10-16-57(94)71(109)85-40-60(96)83-42-64(100)91(2)58(34-46-11-4-3-5-12-46)72(110)89-54(70(108)87-53)33-47-17-19-48(20-18-47)38-82-62(98)44-114-32-31-113-30-23-78/h3-7,11-14,17-20,39,52-59,81H,8-10,15-16,21-38,40-45,78H2,2H3,(H,80,112)(H,82,98)(H,83,96)(H,84,105)(H,85,109)(H,86,97)(H,87,108)(H,88,107)(H,89,110)(H,90,106)(H,101,102)(H,103,104)/t52-,53-,54-,55-,56-,57+,58-,59-/m0/s1.

What are the key properties of 2-[(3S,6S,12S,15S,18S,21S,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-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-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-[2-(2-aminoethoxy)ethoxy]acetyl]amino]methyl]phenyl]methyl]-21-benzyl-6-[4-[[4-(carboxymethyl)piperazine-1-carbonyl]amino]butyl]-15-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid has a molecular weight of 1593.71 g/mol, XLogP of -2.64, 27 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,12S,15S,18S,21S,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-[3-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-3-oxopropyl]-12-(1H-indol-3-ylmethyl)-22-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-3-yl]acetic acid is sourced from PubChem (CID 177080505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).