tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

C43H58F3N7O10 — CID 59367280

IUPACtert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C(=O)Nc1cnc2ccccc2c1)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C43H58F3N7O10/c1-40(2,3)61-37(58)47-20-22-53(23-21-48-38(59)62-41(4,5)6)32(54)19-18-31(51-39(60)63-42(7,8)9)35(56)52-33(34(55)26-14-16-28(17-15-26)43(44,45)46)36(57)50-29-24-27-12-10-11-13-30(27)49-25-29/h10-17,24-25,31,33-34,55H,18-23H2,1-9H3,(H,47,58)(H,48,59)(H,50,57)(H,51,60)(H,52,56)/t31-,33?,34-/m0/s1
InChIKeyXHEWKBKNAQBGFT-ZXXGSLBPSA-N
MW889.97 g/mol
LogP5.96
Rot. Bonds16

About tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 59367280) has the molecular formula C43H58F3N7O10 and a molecular weight of 889.97 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID59367280
Molecular FormulaC43H58F3N7O10
Molecular Weight889.97 g/mol
Exact Mass889.42
IUPAC Nametert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C(=O)Nc1cnc2ccccc2c1)[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C43H58F3N7O10/c1-40(2,3)61-37(58)47-20-22-53(23-21-48-38(59)62-41(4,5)6)32(54)19-18-31(51-39(60)63-42(7,8)9)35(56)52-33(34(55)26-14-16-28(17-15-26)43(44,45)46)36(57)50-29-24-27-12-10-11-13-30(27)49-25-29/h10-17,24-25,31,33-34,55H,18-23H2,1-9H3,(H,47,58)(H,48,59)(H,50,57)(H,51,60)(H,52,56)/t31-,33?,34-/m0/s1
InChIKeyXHEWKBKNAQBGFT-ZXXGSLBPSA-N
XLogP5.96
TPSA226.62 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500889.97
LogP ≤ 55.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 59367280) is tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C(=O)Nc1cnc2ccccc2c1)[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is XHEWKBKNAQBGFT-ZXXGSLBPSA-N. The full InChI is InChI=1S/C43H58F3N7O10/c1-40(2,3)61-37(58)47-20-22-53(23-21-48-38(59)62-41(4,5)6)32(54)19-18-31(51-39(60)63-42(7,8)9)35(56)52-33(34(55)26-14-16-28(17-15-26)43(44,45)46)36(57)50-29-24-27-12-10-11-13-30(27)49-25-29/h10-17,24-25,31,33-34,55H,18-23H2,1-9H3,(H,47,58)(H,48,59)(H,50,57)(H,51,60)(H,52,56)/t31-,33?,34-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 889.97 g/mol, XLogP of 5.96, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1-[[(1S)-1-hydroxy-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 59367280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).