tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate

C45H45ClF3N9O9 — CID 175689381

IUPACtert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate
SMILESCCOC(=O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2n1C(=O)OC(C)(C)C)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C45H45ClF3N9O9/c1-5-65-38(59)19-17-32(39(60)50-30-13-15-31(16-14-30)66-45(47,48)49)51-41(62)34(24-37-54-56-57-55-37)52-40(61)33(21-25-10-11-26-8-6-7-9-27(26)20-25)53-42(63)36-23-28-22-29(46)12-18-35(28)58(36)43(64)67-44(2,3)4/h6-16,18,20,22-23,32-34H,5,17,19,21,24H2,1-4H3,(H,50,60)(H,51,62)(H,52,61)(H,53,63)(H,54,55,56,57)/t32-,33-,34-/m0/s1
InChIKeyOWRRPHVFSRGKGF-AFEGWXKPSA-N
MW948.36 g/mol
LogP6.18
Rot. Bonds17

About tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate

tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate (PubChem CID 175689381) has the molecular formula C45H45ClF3N9O9 and a molecular weight of 948.36 g/mol. Its IUPAC name is tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate
PubChem CID175689381
Molecular FormulaC45H45ClF3N9O9
Molecular Weight948.36 g/mol
Exact Mass947.30
IUPAC Nametert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate
SMILESCCOC(=O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2n1C(=O)OC(C)(C)C)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C45H45ClF3N9O9/c1-5-65-38(59)19-17-32(39(60)50-30-13-15-31(16-14-30)66-45(47,48)49)51-41(62)34(24-37-54-56-57-55-37)52-40(61)33(21-25-10-11-26-8-6-7-9-27(26)20-25)53-42(63)36-23-28-22-29(46)12-18-35(28)58(36)43(64)67-44(2,3)4/h6-16,18,20,22-23,32-34H,5,17,19,21,24H2,1-4H3,(H,50,60)(H,51,62)(H,52,61)(H,53,63)(H,54,55,56,57)/t32-,33-,34-/m0/s1
InChIKeyOWRRPHVFSRGKGF-AFEGWXKPSA-N
XLogP6.18
TPSA237.62 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.36
LogP ≤ 56.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate (CID 175689381) is tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate is CCOC(=O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2n1C(=O)OC(C)(C)C)C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate?
The InChIKey is OWRRPHVFSRGKGF-AFEGWXKPSA-N. The full InChI is InChI=1S/C45H45ClF3N9O9/c1-5-65-38(59)19-17-32(39(60)50-30-13-15-31(16-14-30)66-45(47,48)49)51-41(62)34(24-37-54-56-57-55-37)52-40(61)33(21-25-10-11-26-8-6-7-9-27(26)20-25)53-42(63)36-23-28-22-29(46)12-18-35(28)58(36)43(64)67-44(2,3)4/h6-16,18,20,22-23,32-34H,5,17,19,21,24H2,1-4H3,(H,50,60)(H,51,62)(H,52,61)(H,53,63)(H,54,55,56,57)/t32-,33-,34-/m0/s1.
What are the key properties of tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate?
tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate has a molecular weight of 948.36 g/mol, XLogP of 6.18, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-ethoxy-1,5-dioxo-1-[4-(trifluoromethoxy)anilino]pentan-2-yl]amino]-1-oxo-3-(2H-tetrazol-5-yl)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]indole-1-carboxylate is sourced from PubChem (CID 175689381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).