[(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid

C27H41N5O5 — CID 155024726

IUPAC[(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid
SMILESCCC(=O)NC(Cc1ccc(NC(=O)[C@@H](NC(=O)O)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C27H41N5O5/c1-3-23(33)29-22(26(35)32-16-14-31(2)15-17-32)18-19-10-12-21(13-11-19)28-25(34)24(30-27(36)37)20-8-6-4-5-7-9-20/h10-13,20,22,24,30H,3-9,14-18H2,1-2H3,(H,28,34)(H,29,33)(H,36,37)/t22?,24-/m0/s1
InChIKeyPOPQPMZXQKPLEF-GITCGBDTSA-N
MW515.66 g/mol
LogP2.44
Rot. Bonds9

About [(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid

[(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid (PubChem CID 155024726) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is [(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid
PubChem CID155024726
Molecular FormulaC27H41N5O5
Molecular Weight515.66 g/mol
Exact Mass515.31
IUPAC Name[(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid
SMILESCCC(=O)NC(Cc1ccc(NC(=O)[C@@H](NC(=O)O)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C27H41N5O5/c1-3-23(33)29-22(26(35)32-16-14-31(2)15-17-32)18-19-10-12-21(13-11-19)28-25(34)24(30-27(36)37)20-8-6-4-5-7-9-20/h10-13,20,22,24,30H,3-9,14-18H2,1-2H3,(H,28,34)(H,29,33)(H,36,37)/t22?,24-/m0/s1
InChIKeyPOPQPMZXQKPLEF-GITCGBDTSA-N
XLogP2.44
TPSA131.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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
(2S)-2-cycloheptyl-N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]-4-(2-methylpyrazol-3-yl)-4-oxobutanamide
CID 161105297
[2-[[4-[3-(4-benzylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-1-cyclohexyl-2-oxoethyl]carbamic acid
CID 155025110
tert-butyl N-[1-cycloheptyl-2-[[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methylamino]-2-oxoethyl]carbamate
CID 155024787
3-[(1S)-1-cycloheptyl-2-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]-1-propan-2-ylpyrazole-5-carboxamide
CID 176644567
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
tert-butyl N-[1-cycloheptyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamate
CID 155024937
N-[3-[4-[[2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 163801019
N-[(2R)-3-[4-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618515
(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)-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
tert-butyl N-[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]carbamate
CID 154618085

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid?
The IUPAC name of [(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid (CID 155024726) is [(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid is CCC(=O)NC(Cc1ccc(NC(=O)[C@@H](NC(=O)O)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of [(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid?
The InChIKey is POPQPMZXQKPLEF-GITCGBDTSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-3-23(33)29-22(26(35)32-16-14-31(2)15-17-32)18-19-10-12-21(13-11-19)28-25(34)24(30-27(36)37)20-8-6-4-5-7-9-20/h10-13,20,22,24,30H,3-9,14-18H2,1-2H3,(H,28,34)(H,29,33)(H,36,37)/t22?,24-/m0/s1.
What are the key properties of [(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid?
[(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid has a molecular weight of 515.66 g/mol, XLogP of 2.44, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cycloheptyl-2-[4-[3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 155024726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).