(3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid

C84H94N12O19 — CID 163202353

IUPAC(3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid
SMILESO=C(O)C[C@H](NC(=O)CCC(=O)NCCCCCCCCCCOCCNC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C84H94N12O19/c97-73(29-31-75(99)91-67(45-77(101)102)81(107)93-65-27-25-51(43-71(65)114-38-33-53-47-87-61-21-11-7-17-57(53)61)79(105)95-69(83(109)110)41-55-49-89-63-23-13-9-19-59(55)63)85-35-15-5-3-1-2-4-6-16-37-113-40-36-86-74(98)30-32-76(100)92-68(46-78(103)104)82(108)94-66-28-26-52(44-72(66)115-39-34-54-48-88-62-22-12-8-18-58(54)62)80(106)96-70(84(111)112)42-56-50-90-64-24-14-10-20-60(56)64/h7-14,17-28,43-44,47-50,67-70,87-90H,1-6,15-16,29-42,45-46H2,(H,85,97)(H,86,98)(H,91,99)(H,92,100)(H,93,107)(H,94,108)(H,95,105)(H,96,106)(H,101,102)(H,103,104)(H,109,110)(H,111,112)/t67-,68-,69-,70-/m0/s1
InChIKeyJDYOPAJCFIJGCC-AISHKCIFSA-N
MW1575.74 g/mol
LogP9.13
Rot. Bonds48

About (3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid

(3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid (PubChem CID 163202353) has the molecular formula C84H94N12O19 and a molecular weight of 1575.74 g/mol. Its IUPAC name is (3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid
PubChem CID163202353
Molecular FormulaC84H94N12O19
Molecular Weight1575.74 g/mol
Exact Mass1574.68
IUPAC Name(3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid
SMILESO=C(O)C[C@H](NC(=O)CCC(=O)NCCCCCCCCCCOCCNC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12
InChIInChI=1S/C84H94N12O19/c97-73(29-31-75(99)91-67(45-77(101)102)81(107)93-65-27-25-51(43-71(65)114-38-33-53-47-87-61-21-11-7-17-57(53)61)79(105)95-69(83(109)110)41-55-49-89-63-23-13-9-19-59(55)63)85-35-15-5-3-1-2-4-6-16-37-113-40-36-86-74(98)30-32-76(100)92-68(46-78(103)104)82(108)94-66-28-26-52(44-72(66)115-39-34-54-48-88-62-22-12-8-18-58(54)62)80(106)96-70(84(111)112)42-56-50-90-64-24-14-10-20-60(56)64/h7-14,17-28,43-44,47-50,67-70,87-90H,1-6,15-16,29-42,45-46H2,(H,85,97)(H,86,98)(H,91,99)(H,92,100)(H,93,107)(H,94,108)(H,95,105)(H,96,106)(H,101,102)(H,103,104)(H,109,110)(H,111,112)/t67-,68-,69-,70-/m0/s1
InChIKeyJDYOPAJCFIJGCC-AISHKCIFSA-N
XLogP9.13
TPSA472.85 Ų
H-Bond Donors16
H-Bond Acceptors15
Rotatable Bonds48
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001575.74
LogP ≤ 59.13
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid (CID 163202353) is (3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid is O=C(O)C[C@H](NC(=O)CCC(=O)NCCCCCCCCCCOCCNC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1OCCc1c[nH]c2ccccc12.
What is the InChIKey of (3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid?
The InChIKey is JDYOPAJCFIJGCC-AISHKCIFSA-N. The full InChI is InChI=1S/C84H94N12O19/c97-73(29-31-75(99)91-67(45-77(101)102)81(107)93-65-27-25-51(43-71(65)114-38-33-53-47-87-61-21-11-7-17-57(53)61)79(105)95-69(83(109)110)41-55-49-89-63-23-13-9-19-59(55)63)85-35-15-5-3-1-2-4-6-16-37-113-40-36-86-74(98)30-32-76(100)92-68(46-78(103)104)82(108)94-66-28-26-52(44-72(66)115-39-34-54-48-88-62-22-12-8-18-58(54)62)80(106)96-70(84(111)112)42-56-50-90-64-24-14-10-20-60(56)64/h7-14,17-28,43-44,47-50,67-70,87-90H,1-6,15-16,29-42,45-46H2,(H,85,97)(H,86,98)(H,91,99)(H,92,100)(H,93,107)(H,94,108)(H,95,105)(H,96,106)(H,101,102)(H,103,104)(H,109,110)(H,111,112)/t67-,68-,69-,70-/m0/s1.
What are the key properties of (3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid?
(3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid has a molecular weight of 1575.74 g/mol, XLogP of 9.13, 48 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[10-[2-[[4-[[(2S)-3-carboxy-1-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]decylamino]-4-oxobutanoyl]amino]-4-[4-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-2-[2-(1H-indol-3-yl)ethoxy]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 163202353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).