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

C38H33ClF3N9O7 — CID 155522143

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H33ClF3N9O7/c39-24-7-12-27-23(17-24)18-30(44-27)36(56)46-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(55)47-31(19-32-48-50-51-49-32)37(57)45-28(13-14-33(52)53)34(54)43-25-8-10-26(11-9-25)58-38(40,41)42/h1-12,15,17-18,28-29,31,44H,13-14,16,19H2,(H,43,54)(H,45,57)(H,46,56)(H,47,55)(H,52,53)(H,48,49,50,51)/t28-,29-,31-/m0/s1
InChIKeyOQIIPRFMLCIWTR-QMOZSOIISA-N
MW820.19 g/mol
LogP4.44
Rot. Bonds16

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

(4S)-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid (PubChem CID 155522143) has the molecular formula C38H33ClF3N9O7 and a molecular weight of 820.19 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
PubChem CID155522143
Molecular FormulaC38H33ClF3N9O7
Molecular Weight820.19 g/mol
Exact Mass819.21
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H33ClF3N9O7/c39-24-7-12-27-23(17-24)18-30(44-27)36(56)46-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(55)47-31(19-32-48-50-51-49-32)37(57)45-28(13-14-33(52)53)34(54)43-25-8-10-26(11-9-25)58-38(40,41)42/h1-12,15,17-18,28-29,31,44H,13-14,16,19H2,(H,43,54)(H,45,57)(H,46,56)(H,47,55)(H,52,53)(H,48,49,50,51)/t28-,29-,31-/m0/s1
InChIKeyOQIIPRFMLCIWTR-QMOZSOIISA-N
XLogP4.44
TPSA233.18 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.19
LogP ≤ 54.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]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)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid (CID 155522143) is (4S)-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid is O=C(O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)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)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
The InChIKey is OQIIPRFMLCIWTR-QMOZSOIISA-N. The full InChI is InChI=1S/C38H33ClF3N9O7/c39-24-7-12-27-23(17-24)18-30(44-27)36(56)46-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(55)47-31(19-32-48-50-51-49-32)37(57)45-28(13-14-33(52)53)34(54)43-25-8-10-26(11-9-25)58-38(40,41)42/h1-12,15,17-18,28-29,31,44H,13-14,16,19H2,(H,43,54)(H,45,57)(H,46,56)(H,47,55)(H,52,53)(H,48,49,50,51)/t28-,29-,31-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid has a molecular weight of 820.19 g/mol, XLogP of 4.44, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(2H-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid is sourced from PubChem (CID 155522143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).