tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate

C45H70N8O11 — CID 59367328

IUPACtert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C45H70N8O11/c1-42(2,3)61-38(57)46-19-23-52(24-20-47-39(58)62-43(4,5)6)35(54)27-34(51-40(59)63-44(7,8)9)37(56)50-33(25-29-17-21-53(22-18-29)41(60)64-45(10,11)12)36(55)49-31-26-30-15-13-14-16-32(30)48-28-31/h13-16,26,28-29,33-34H,17-25,27H2,1-12H3,(H,46,57)(H,47,58)(H,49,55)(H,50,56)(H,51,59)/t33-,34-/m0/s1
InChIKeyIVHXIEDZWCSCMD-HEVIKAOCSA-N
MW899.10 g/mol
LogP5.86
Rot. Bonds15

About tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate (PubChem CID 59367328) has the molecular formula C45H70N8O11 and a molecular weight of 899.10 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate
PubChem CID59367328
Molecular FormulaC45H70N8O11
Molecular Weight899.10 g/mol
Exact Mass898.52
IUPAC Nametert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C45H70N8O11/c1-42(2,3)61-38(57)46-19-23-52(24-20-47-39(58)62-43(4,5)6)35(54)27-34(51-40(59)63-44(7,8)9)37(56)50-33(25-29-17-21-53(22-18-29)41(60)64-45(10,11)12)36(55)49-31-26-30-15-13-14-16-32(30)48-28-31/h13-16,26,28-29,33-34H,17-25,27H2,1-12H3,(H,46,57)(H,47,58)(H,49,55)(H,50,56)(H,51,59)/t33-,34-/m0/s1
InChIKeyIVHXIEDZWCSCMD-HEVIKAOCSA-N
XLogP5.86
TPSA235.93 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.10
LogP ≤ 55.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-1,4-dioxo-1-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]carbamate
CID 59366981
tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
CID 21341518
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
CID 46221699
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate
CID 59366753
tert-butyl N-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-2-oxoethyl]-[[1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamoyl]amino]carbamate
CID 91055824
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(quinolin-3-ylamino)heptyl]boronic acid
CID 42637149
tert-butyl 4-quinolin-3-ylpiperidine-1-carboxylate
CID 102136032
2-aminoethyl(trimethyl)azanium;2-[2-azaniumylethyl-[(4S)-4-azaniumyl-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-1-ium-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanoyl]amino]ethyl-trimethylazanium;aziridine;tert-butyl N-(2-aminoethyl)carbamate;tert-butyl aziridine-1-carboxylate;ethyl acetate;(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanoic acid;trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]azanium;trimethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azanium;trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentanoyl]amino]ethyl]azanium;heptachloride;iodide;dihydrochloride
CID 158948707
tert-butyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate
CID 23625015
tert-butyl (2S,4S)-4-isocyano-2-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59367283
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate (CID 59367328) is tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate?
The InChIKey is IVHXIEDZWCSCMD-HEVIKAOCSA-N. The full InChI is InChI=1S/C45H70N8O11/c1-42(2,3)61-38(57)46-19-23-52(24-20-47-39(58)62-43(4,5)6)35(54)27-34(51-40(59)63-44(7,8)9)37(56)50-33(25-29-17-21-53(22-18-29)41(60)64-45(10,11)12)36(55)49-31-26-30-15-13-14-16-32(30)48-28-31/h13-16,26,28-29,33-34H,17-25,27H2,1-12H3,(H,46,57)(H,47,58)(H,49,55)(H,50,56)(H,51,59)/t33-,34-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate has a molecular weight of 899.10 g/mol, XLogP of 5.86, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 59367328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).