tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate

C32H40F3N5O5 — CID 163377329

IUPACtert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC=CCCC(OCc1ccccc1)C(=O)NNC(=O)c1nc(N2CCC[C@H]2CC=C)c(C(F)(F)F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C32H40F3N5O5/c1-6-8-17-25(44-20-21-14-10-9-11-15-21)28(41)38-39-29(42)26-24(36-30(43)45-31(3,4)5)19-23(32(33,34)35)27(37-26)40-18-12-16-22(40)13-7-2/h6-7,9-11,14-15,19,22,25H,1-2,8,12-13,16-18,20H2,3-5H3,(H,36,43)(H,38,41)(H,39,42)/t22-,25?/m1/s1
InChIKeyDXIRBSVSTZFTGU-UFUCKMQHSA-N
MW631.70 g/mol
LogP6.30
Rot. Bonds12

About tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate

tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 163377329) has the molecular formula C32H40F3N5O5 and a molecular weight of 631.70 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID163377329
Molecular FormulaC32H40F3N5O5
Molecular Weight631.70 g/mol
Exact Mass631.30
IUPAC Nametert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC=CCCC(OCc1ccccc1)C(=O)NNC(=O)c1nc(N2CCC[C@H]2CC=C)c(C(F)(F)F)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C32H40F3N5O5/c1-6-8-17-25(44-20-21-14-10-9-11-15-21)28(41)38-39-29(42)26-24(36-30(43)45-31(3,4)5)19-23(32(33,34)35)27(37-26)40-18-12-16-22(40)13-7-2/h6-7,9-11,14-15,19,22,25H,1-2,8,12-13,16-18,20H2,3-5H3,(H,36,43)(H,38,41)(H,39,42)/t22-,25?/m1/s1
InChIKeyDXIRBSVSTZFTGU-UFUCKMQHSA-N
XLogP6.30
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.70
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169126054
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine-2-carboxylate
CID 163377274
[2-methyl-1-[6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-2-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]propan-2-yl]carbamic acid
CID 175456123
tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169126160
(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoic acid
CID 121366415
tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
CID 169136946
tert-butyl N-[6-bromo-2-[[[(2R)-6-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)hexanoyl]amino]carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 172558848
tert-butyl N-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate
CID 163377135
tert-butyl N-[(8E)-6-phenylmethoxy-14-(trifluoromethyl)-12,18-dioxa-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,8,13(17),14-hexaen-16-yl]carbamate;ethane
CID 169126089
tert-butyl N-[6-(1-but-3-enylcyclobutanecarbonyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
CID 169136827
tert-butyl 4-[2-(3-methoxy-3-oxo-2-phenylmethoxypropyl)pyrrolidin-1-yl]-3-methylpiperidine-1-carboxylate
CID 134341557
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate (CID 163377329) is tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate is C=CCCC(OCc1ccccc1)C(=O)NNC(=O)c1nc(N2CCC[C@H]2CC=C)c(C(F)(F)F)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is DXIRBSVSTZFTGU-UFUCKMQHSA-N. The full InChI is InChI=1S/C32H40F3N5O5/c1-6-8-17-25(44-20-21-14-10-9-11-15-21)28(41)38-39-29(42)26-24(36-30(43)45-31(3,4)5)19-23(32(33,34)35)27(37-26)40-18-12-16-22(40)13-7-2/h6-7,9-11,14-15,19,22,25H,1-2,8,12-13,16-18,20H2,3-5H3,(H,36,43)(H,38,41)(H,39,42)/t22-,25?/m1/s1.
What are the key properties of tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?
tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 631.70 g/mol, XLogP of 6.30, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 163377329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).