(4S)-4-[[(2S)-2-[[(2S)-2-[(4,6-dichloro-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

C38H32Cl2F3N9O7 — CID 155545420

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[(4,6-dichloro-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)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H32Cl2F3N9O7/c39-22-15-26(40)25-17-30(45-28(25)16-22)36(57)47-29(14-19-5-6-20-3-1-2-4-21(20)13-19)35(56)48-31(18-32-49-51-52-50-32)37(58)46-27(11-12-33(53)54)34(55)44-23-7-9-24(10-8-23)59-38(41,42)43/h1-10,13,15-17,27,29,31,45H,11-12,14,18H2,(H,44,55)(H,46,58)(H,47,57)(H,48,56)(H,53,54)(H,49,50,51,52)/t27-,29-,31-/m0/s1
InChIKeyOYKFNVVXTZPSDB-JLHXZSQLSA-N
MW854.63 g/mol
LogP5.10
Rot. Bonds16

About (4S)-4-[[(2S)-2-[[(2S)-2-[(4,6-dichloro-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-[(4,6-dichloro-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 155545420) has the molecular formula C38H32Cl2F3N9O7 and a molecular weight of 854.63 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[(4,6-dichloro-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-[(4,6-dichloro-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 CID155545420
Molecular FormulaC38H32Cl2F3N9O7
Molecular Weight854.63 g/mol
Exact Mass853.18
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[(4,6-dichloro-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)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H32Cl2F3N9O7/c39-22-15-26(40)25-17-30(45-28(25)16-22)36(57)47-29(14-19-5-6-20-3-1-2-4-21(20)13-19)35(56)48-31(18-32-49-51-52-50-32)37(58)46-27(11-12-33(53)54)34(55)44-23-7-9-24(10-8-23)59-38(41,42)43/h1-10,13,15-17,27,29,31,45H,11-12,14,18H2,(H,44,55)(H,46,58)(H,47,57)(H,48,56)(H,53,54)(H,49,50,51,52)/t27-,29-,31-/m0/s1
InChIKeyOYKFNVVXTZPSDB-JLHXZSQLSA-N
XLogP5.10
TPSA233.18 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.63
LogP ≤ 55.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-[(4,6-dichloro-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-[(4,6-dichloro-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-[(4,6-dichloro-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 155545420) is (4S)-4-[[(2S)-2-[[(2S)-2-[(4,6-dichloro-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-[(4,6-dichloro-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-[(4,6-dichloro-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)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[(4,6-dichloro-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 OYKFNVVXTZPSDB-JLHXZSQLSA-N. The full InChI is InChI=1S/C38H32Cl2F3N9O7/c39-22-15-26(40)25-17-30(45-28(25)16-22)36(57)47-29(14-19-5-6-20-3-1-2-4-21(20)13-19)35(56)48-31(18-32-49-51-52-50-32)37(58)46-27(11-12-33(53)54)34(55)44-23-7-9-24(10-8-23)59-38(41,42)43/h1-10,13,15-17,27,29,31,45H,11-12,14,18H2,(H,44,55)(H,46,58)(H,47,57)(H,48,56)(H,53,54)(H,49,50,51,52)/t27-,29-,31-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[(4,6-dichloro-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-[(4,6-dichloro-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 854.63 g/mol, XLogP of 5.10, 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-[(4,6-dichloro-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 155545420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).