(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid

C38H34ClF3N6O8 — CID 146671572

IUPAC(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
SMILESNC(=O)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H34ClF3N6O8/c39-24-7-12-27-23(17-24)18-30(45-27)36(54)47-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(53)48-31(19-32(43)49)37(55)46-28(13-14-33(50)51)34(52)44-25-8-10-26(11-9-25)56-38(40,41)42/h1-12,15,17-18,28-29,31,45H,13-14,16,19H2,(H2,43,49)(H,44,52)(H,46,55)(H,47,54)(H,48,53)(H,50,51)/t28-,29-,31-/m0/s1
InChIKeyRIWCFWGTWUBOMI-QMOZSOIISA-N
MW795.17 g/mol
LogP4.56
Rot. Bonds16

About (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid

(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid (PubChem CID 146671572) has the molecular formula C38H34ClF3N6O8 and a molecular weight of 795.17 g/mol. Its IUPAC name is (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
PubChem CID146671572
Molecular FormulaC38H34ClF3N6O8
Molecular Weight795.17 g/mol
Exact Mass794.21
IUPAC Name(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
SMILESNC(=O)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H34ClF3N6O8/c39-24-7-12-27-23(17-24)18-30(45-27)36(54)47-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(53)48-31(19-32(43)49)37(55)46-28(13-14-33(50)51)34(52)44-25-8-10-26(11-9-25)56-38(40,41)42/h1-12,15,17-18,28-29,31,45H,13-14,16,19H2,(H2,43,49)(H,44,52)(H,46,55)(H,47,54)(H,48,53)(H,50,51)/t28-,29-,31-/m0/s1
InChIKeyRIWCFWGTWUBOMI-QMOZSOIISA-N
XLogP4.56
TPSA221.81 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.17
LogP ≤ 54.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid (CID 146671572) is (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid is NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
The InChIKey is RIWCFWGTWUBOMI-QMOZSOIISA-N. The full InChI is InChI=1S/C38H34ClF3N6O8/c39-24-7-12-27-23(17-24)18-30(45-27)36(54)47-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(53)48-31(19-32(43)49)37(55)46-28(13-14-33(50)51)34(52)44-25-8-10-26(11-9-25)56-38(40,41)42/h1-12,15,17-18,28-29,31,45H,13-14,16,19H2,(H2,43,49)(H,44,52)(H,46,55)(H,47,54)(H,48,53)(H,50,51)/t28-,29-,31-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
(4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid has a molecular weight of 795.17 g/mol, XLogP of 4.56, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid is sourced from PubChem (CID 146671572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).