(2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid

C78H86N12O14 — CID 162655894

IUPAC(2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(=O)NCCNC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)c(OCCc3c[nH]c4ccccc34)c2)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O
InChIInChI=1S/C78H86N12O14/c1-45(2)35-65(77(99)100)89-73(95)47-21-24-62(68(39-47)104-34-30-49-42-82-59-18-10-6-14-54(49)59)88-76(98)64(38-51-44-84-61-20-12-8-16-56(51)61)87-72(94)28-26-70(92)80-32-31-79-69(91)25-27-71(93)86-63(37-50-43-83-60-19-11-7-15-55(50)60)75(97)85-52-22-23-57(74(96)90-66(78(101)102)36-46(3)4)67(40-52)103-33-29-48-41-81-58-17-9-5-13-53(48)58/h5-24,39-46,63-66,81-84H,25-38H2,1-4H3,(H,79,91)(H,80,92)(H,85,97)(H,86,93)(H,87,94)(H,88,98)(H,89,95)(H,90,96)(H,99,100)(H,101,102)/t63-,64-,65-,66-/m0/s1
InChIKeyLOTDCHSFAZHVPR-BFNAIIQASA-N
MW1415.62 g/mol
LogP9.14
Rot. Bonds37

About (2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid

(2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (PubChem CID 162655894) has the molecular formula C78H86N12O14 and a molecular weight of 1415.62 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
PubChem CID162655894
Molecular FormulaC78H86N12O14
Molecular Weight1415.62 g/mol
Exact Mass1414.64
IUPAC Name(2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(=O)NCCNC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)c(OCCc3c[nH]c4ccccc34)c2)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O
InChIInChI=1S/C78H86N12O14/c1-45(2)35-65(77(99)100)89-73(95)47-21-24-62(68(39-47)104-34-30-49-42-82-59-18-10-6-14-54(49)59)88-76(98)64(38-51-44-84-61-20-12-8-16-56(51)61)87-72(94)28-26-70(92)80-32-31-79-69(91)25-27-71(93)86-63(37-50-43-83-60-19-11-7-15-55(50)60)75(97)85-52-22-23-57(74(96)90-66(78(101)102)36-46(3)4)67(40-52)103-33-29-48-41-81-58-17-9-5-13-53(48)58/h5-24,39-46,63-66,81-84H,25-38H2,1-4H3,(H,79,91)(H,80,92)(H,85,97)(H,86,93)(H,87,94)(H,88,98)(H,89,95)(H,90,96)(H,99,100)(H,101,102)/t63-,64-,65-,66-/m0/s1
InChIKeyLOTDCHSFAZHVPR-BFNAIIQASA-N
XLogP9.14
TPSA389.02 Ų
H-Bond Donors14
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001415.62
LogP ≤ 59.14
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid (CID 162655894) is (2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(=O)NCCNC(=O)CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)c(OCCc3c[nH]c4ccccc34)c2)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is LOTDCHSFAZHVPR-BFNAIIQASA-N. The full InChI is InChI=1S/C78H86N12O14/c1-45(2)35-65(77(99)100)89-73(95)47-21-24-62(68(39-47)104-34-30-49-42-82-59-18-10-6-14-54(49)59)88-76(98)64(38-51-44-84-61-20-12-8-16-56(51)61)87-72(94)28-26-70(92)80-32-31-79-69(91)25-27-71(93)86-63(37-50-43-83-60-19-11-7-15-55(50)60)75(97)85-52-22-23-57(74(96)90-66(78(101)102)36-46(3)4)67(40-52)103-33-29-48-41-81-58-17-9-5-13-53(48)58/h5-24,39-46,63-66,81-84H,25-38H2,1-4H3,(H,79,91)(H,80,92)(H,85,97)(H,86,93)(H,87,94)(H,88,98)(H,89,95)(H,90,96)(H,99,100)(H,101,102)/t63-,64-,65-,66-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 1415.62 g/mol, XLogP of 9.14, 37 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-[[4-[2-[[4-[[(2S)-1-[4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-3-[2-(1H-indol-3-yl)ethoxy]anilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[2-(1H-indol-3-yl)ethoxy]benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 162655894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).