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

C38H33ClF3N5O9 — CID 155522343

IUPAC(4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
SMILESO=C(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/C38H33ClF3N5O9/c39-24-7-12-27-23(17-24)18-30(44-27)36(54)46-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(53)47-31(19-33(50)51)37(55)45-28(13-14-32(48)49)34(52)43-25-8-10-26(11-9-25)56-38(40,41)42/h1-12,15,17-18,28-29,31,44H,13-14,16,19H2,(H,43,52)(H,45,55)(H,46,54)(H,47,53)(H,48,49)(H,50,51)/t28-,29-,31-/m0/s1
InChIKeyMLLGKYJIOWULMN-QMOZSOIISA-N
MW796.16 g/mol
LogP5.16
Rot. Bonds16

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

(4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid (PubChem CID 155522343) has the molecular formula C38H33ClF3N5O9 and a molecular weight of 796.16 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
PubChem CID155522343
Molecular FormulaC38H33ClF3N5O9
Molecular Weight796.16 g/mol
Exact Mass795.19
IUPAC Name(4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
SMILESO=C(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/C38H33ClF3N5O9/c39-24-7-12-27-23(17-24)18-30(44-27)36(54)46-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(53)47-31(19-33(50)51)37(55)45-28(13-14-32(48)49)34(52)43-25-8-10-26(11-9-25)56-38(40,41)42/h1-12,15,17-18,28-29,31,44H,13-14,16,19H2,(H,43,52)(H,45,55)(H,46,54)(H,47,53)(H,48,49)(H,50,51)/t28-,29-,31-/m0/s1
InChIKeyMLLGKYJIOWULMN-QMOZSOIISA-N
XLogP5.16
TPSA216.02 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.16
LogP ≤ 55.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 155522143
CID 155522143
CID 155545420
CID 155545420
CID 16223791
CID 16223791
CID 16223987
CID 16223987
CID 16224591
CID 16224591
CID 46830295
CID 46830295
CID 118727814
CID 118727814
CID 168281642
CID 168281642
CID 146670445
CID 146670445
CID 146671571
CID 146671571
CID 146671572
CID 146671572
CID 155512566
CID 155512566

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid (CID 155522343) is (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid is O=C(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 (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
The InChIKey is MLLGKYJIOWULMN-QMOZSOIISA-N. The full InChI is InChI=1S/C38H33ClF3N5O9/c39-24-7-12-27-23(17-24)18-30(44-27)36(54)46-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(53)47-31(19-33(50)51)37(55)45-28(13-14-32(48)49)34(52)43-25-8-10-26(11-9-25)56-38(40,41)42/h1-12,15,17-18,28-29,31,44H,13-14,16,19H2,(H,43,52)(H,45,55)(H,46,54)(H,47,53)(H,48,49)(H,50,51)/t28-,29-,31-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
(4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid has a molecular weight of 796.16 g/mol, XLogP of 5.16, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid is sourced from PubChem (CID 155522343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).