tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate

C40H53N7O6 — CID 154618344

IUPACtert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](c2ccccc2)C1
InChIInChI=1S/C40H53N7O6/c1-6-34(48)43-31(38(51)46-23-24-47(39(52)53-40(2,3)4)33(26-46)28-13-9-7-10-14-28)25-27-17-19-30(20-18-27)42-37(50)35(29-15-11-8-12-16-29)44-36(49)32-21-22-41-45(32)5/h7,9-10,13-14,17-22,29,31,33,35H,6,8,11-12,15-16,23-26H2,1-5H3,(H,42,50)(H,43,48)(H,44,49)/t31-,33+,35+/m1/s1
InChIKeyIOYSWKGYLPVBTH-OCVBKWNCSA-N
MW727.91 g/mol
LogP5.00
Rot. Bonds11

About tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate

tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate (PubChem CID 154618344) has the molecular formula C40H53N7O6 and a molecular weight of 727.91 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate
PubChem CID154618344
Molecular FormulaC40H53N7O6
Molecular Weight727.91 g/mol
Exact Mass727.41
IUPAC Nametert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](c2ccccc2)C1
InChIInChI=1S/C40H53N7O6/c1-6-34(48)43-31(38(51)46-23-24-47(39(52)53-40(2,3)4)33(26-46)28-13-9-7-10-14-28)25-27-17-19-30(20-18-27)42-37(50)35(29-15-11-8-12-16-29)44-36(49)32-21-22-41-45(32)5/h7,9-10,13-14,17-22,29,31,33,35H,6,8,11-12,15-16,23-26H2,1-5H3,(H,42,50)(H,43,48)(H,44,49)/t31-,33+,35+/m1/s1
InChIKeyIOYSWKGYLPVBTH-OCVBKWNCSA-N
XLogP5.00
TPSA154.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.91
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate with MolForge

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Related Compounds

(2R)-2-benzyl-4-[3-[4-[[2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]piperazine-1-carboxylic acid
CID 155024808
N-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154618162
N-[(1S)-1-cyclohexyl-2-oxo-2-[4-[(2R)-3-oxo-3-[4-(1-phenylethyl)piperazin-1-yl]-2-(propanoylamino)propyl]anilino]ethyl]-2-methylpyrazole-3-carboxamide
CID 154618510
N-[(1S)-2-[4-[3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024947
N-[(1S)-2-[4-[(2R)-3-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154618493
N-[(1S)-2-[4-[(2R)-3-[2-(azetidin-1-yl)ethylamino]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154677283
N-[(1S)-2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclopentyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155025028
N-[2-[4-[3-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-oxo-2-(propanoylamino)propyl]anilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155024955
N-[(1S)-2-[[4-[(2R)-3-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155035976
N-[(1S)-2-[[4-[(2R)-3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154677485
N-[(1S)-1-cyclohexyl-2-[4-[(3R)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-3-(propanoylamino)butyl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155035783
N-[1-cyclohexyl-2-[[4-[3-[(9E)-8-methylidene-9-prop-2-enylidene-1,3,4,6,7,9a-hexahydropyrido[1,2-a]pyrazin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 154677487

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate (CID 154618344) is tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCCCC2)cc1)C(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate?
The InChIKey is IOYSWKGYLPVBTH-OCVBKWNCSA-N. The full InChI is InChI=1S/C40H53N7O6/c1-6-34(48)43-31(38(51)46-23-24-47(39(52)53-40(2,3)4)33(26-46)28-13-9-7-10-14-28)25-27-17-19-30(20-18-27)42-37(50)35(29-15-11-8-12-16-29)44-36(49)32-21-22-41-45(32)5/h7,9-10,13-14,17-22,29,31,33,35H,6,8,11-12,15-16,23-26H2,1-5H3,(H,42,50)(H,43,48)(H,44,49)/t31-,33+,35+/m1/s1.
What are the key properties of tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate has a molecular weight of 727.91 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-methylpyrazole-3-carbonyl)amino]acetyl]amino]phenyl]-2-(propanoylamino)propanoyl]-2-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 154618344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).