(3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid

C38H34ClF3N6O8 — CID 146670445

IUPAC(3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)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(19-33(50)51)37(55)46-28(13-14-32(43)49)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
InChIKeyAZCMXIRLGHHFQM-QMOZSOIISA-N
MW795.17 g/mol
LogP4.56
Rot. Bonds16

About (3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 146670445) has the molecular formula C38H34ClF3N6O8 and a molecular weight of 795.17 g/mol. Its IUPAC name is (3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid
PubChem CID146670445
Molecular FormulaC38H34ClF3N6O8
Molecular Weight795.17 g/mol
Exact Mass794.21
IUPAC Name(3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)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(19-33(50)51)37(55)46-28(13-14-32(43)49)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
InChIKeyAZCMXIRLGHHFQM-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 (3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

CID 44434355
CID 44434355
CID 44434361
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CID 155522143
CID 155522143
CID 155522343
CID 155522343
CID 16223791
CID 16223791
CID 16223987
CID 16223987
CID 46830295
CID 46830295
CID 57396139
CID 57396139
CID 118727814
CID 118727814
CID 168281642
CID 168281642
CID 146671571
CID 146671571
CID 146671572
CID 146671572

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid (CID 146670445) is (3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is AZCMXIRLGHHFQM-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(19-33(50)51)37(55)46-28(13-14-32(43)49)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 (3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic 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 (3S)-4-[[(2S)-5-amino-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-3-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 146670445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).