tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C53H71N7O9S2 — CID 158461367

IUPACtert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC1CCCCN1C(=O)OC(C)(C)C.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCC1CCCCN1S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C28H32N4O4S2.C25H39N3O5/c1-19(2)15-23(31-28(34)25-16-20-9-3-5-12-24(20)37-25)27(33)30-18-22-11-7-8-14-32(22)38(35,36)26-13-6-4-10-21(26)17-29;1-18(2)15-21(27-23(30)32-17-19-11-7-6-8-12-19)22(29)26-16-20-13-9-10-14-28(20)24(31)33-25(3,4)5/h3-6,9-10,12-13,16,19,22-23H,7-8,11,14-15,18H2,1-2H3,(H,30,33)(H,31,34);6-8,11-12,18,20-21H,9-10,13-17H2,1-5H3,(H,26,29)(H,27,30)/t22?,23-;20?,21-/m00/s1
InChIKeyHFFFMJIFGQDENP-AZQWXGHQSA-N
MW1014.32 g/mol
LogP8.51
Rot. Bonds17

About tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 158461367) has the molecular formula C53H71N7O9S2 and a molecular weight of 1014.32 g/mol. Its IUPAC name is tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Nametert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID158461367
Molecular FormulaC53H71N7O9S2
Molecular Weight1014.32 g/mol
Exact Mass1013.48
IUPAC Nametert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC1CCCCN1C(=O)OC(C)(C)C.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCC1CCCCN1S(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C28H32N4O4S2.C25H39N3O5/c1-19(2)15-23(31-28(34)25-16-20-9-3-5-12-24(20)37-25)27(33)30-18-22-11-7-8-14-32(22)38(35,36)26-13-6-4-10-21(26)17-29;1-18(2)15-21(27-23(30)32-17-19-11-7-6-8-12-19)22(29)26-16-20-13-9-10-14-28(20)24(31)33-25(3,4)5/h3-6,9-10,12-13,16,19,22-23H,7-8,11,14-15,18H2,1-2H3,(H,30,33)(H,31,34);6-8,11-12,18,20-21H,9-10,13-17H2,1-5H3,(H,26,29)(H,27,30)/t22?,23-;20?,21-/m00/s1
InChIKeyHFFFMJIFGQDENP-AZQWXGHQSA-N
XLogP8.51
TPSA216.34 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.32
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

tert-butyl 2-[2-[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]ethyl]piperidine-1-carboxylate
CID 59477185
benzyl 4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2R)-1-(2,4-dichlorophenyl)sulfonylpiperidine-2-carbonyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 162249981
N-[1-[2-(4-tert-butylphenyl)azepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 44529898
N-[(2S)-1-[[(2S)-3-[(2-cyanophenyl)sulfonyl-methylamino]-2-hydroxypropyl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 59008269
N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylazepan-4-yl]amino]-3-cyclopentyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
CID 59027962
(3R,4R)-3-[[[(2S)-2-(1-benzothiophene-2-carbonylamino)-4-methylpentanoyl]amino]methyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 69048882
benzyl 4-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperazine-1-carboxylate;N-[(2S)-1-[4-[(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]-3-hydroxypropanoyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 160506452
tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 160930799
tert-butyl (2R)-2-[[(2S)-3-(1-dimethylboranylethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propoxy]methyl]pyrrolidine-1-carboxylate
CID 158202224
tert-butyl (2S)-2-(1-benzothiophene-2-carbonyl)piperidine-1-carboxylate
CID 66967843
N-[(2R)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
CID 68945479
(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
CID 14725108

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 158461367) is tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC1CCCCN1C(=O)OC(C)(C)C.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NCC1CCCCN1S(=O)(=O)c1ccccc1C#N.
What is the InChIKey of tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is HFFFMJIFGQDENP-AZQWXGHQSA-N. The full InChI is InChI=1S/C28H32N4O4S2.C25H39N3O5/c1-19(2)15-23(31-28(34)25-16-20-9-3-5-12-24(20)37-25)27(33)30-18-22-11-7-8-14-32(22)38(35,36)26-13-6-4-10-21(26)17-29;1-18(2)15-21(27-23(30)32-17-19-11-7-6-8-12-19)22(29)26-16-20-13-9-10-14-28(20)24(31)33-25(3,4)5/h3-6,9-10,12-13,16,19,22-23H,7-8,11,14-15,18H2,1-2H3,(H,30,33)(H,31,34);6-8,11-12,18,20-21H,9-10,13-17H2,1-5H3,(H,26,29)(H,27,30)/t22?,23-;20?,21-/m00/s1.
What are the key properties of tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?
tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 1014.32 g/mol, XLogP of 8.51, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]methyl]piperidine-1-carboxylate;N-[(2S)-1-[[1-(2-cyanophenyl)sulfonylpiperidin-2-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 158461367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).