ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate

C27H40N6O7 — CID 170292924

IUPACethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(C(O)C(=O)N3CCN(C)CC3)cc2)CCC1
InChIInChI=1S/C27H40N6O7/c1-3-40-25(38)27(11-5-12-27)24(37)31-20(6-4-13-29-26(28)39)22(35)30-19-9-7-18(8-10-19)21(34)23(36)33-16-14-32(2)15-17-33/h7-10,20-21,34H,3-6,11-17H2,1-2H3,(H,30,35)(H,31,37)(H3,28,29,39)/t20-,21?/m0/s1
InChIKeyLOKWZALJSDNJNC-BGERDNNASA-N
MW560.65 g/mol
LogP0.10
Rot. Bonds12

About ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate

ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate (PubChem CID 170292924) has the molecular formula C27H40N6O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
PubChem CID170292924
Molecular FormulaC27H40N6O7
Molecular Weight560.65 g/mol
Exact Mass560.30
IUPAC Nameethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(C(O)C(=O)N3CCN(C)CC3)cc2)CCC1
InChIInChI=1S/C27H40N6O7/c1-3-40-25(38)27(11-5-12-27)24(37)31-20(6-4-13-29-26(28)39)22(35)30-19-9-7-18(8-10-19)21(34)23(36)33-16-14-32(2)15-17-33/h7-10,20-21,34H,3-6,11-17H2,1-2H3,(H,30,35)(H,31,37)(H3,28,29,39)/t20-,21?/m0/s1
InChIKeyLOKWZALJSDNJNC-BGERDNNASA-N
XLogP0.10
TPSA183.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 123967403
[1-[4-[[(2S)-2-[[1-[5-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2,2-dimethylpropanoate
CID 169299610
[4-[[(2S)-2-[(1-acetylcyclobutanecarbonyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 161484421
1-N'-[(2S)-5-(carbamoylamino)-1-(4-methylanilino)-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 146356981
(2S)-5-(carbamoylamino)-N-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-2-[[(2S)-2-[3-[2-[2-[2-[2-[[2-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 170291857
tert-butyl (4R)-4-[1-[4-[[5-(carbamoylamino)-2-[(1-prop-2-enoxycarbonylcyclobutanecarbonyl)amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethoxy]carbonyloxy-2-[[(1S)-1-(4-cyanophenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 170293466
1-N'-[(2S)-5-(carbamoylamino)-1-[4-(hydroperoxymethyl)anilino]-1-oxopentan-2-yl]-1-N-[5-(2,5-dioxopyrrol-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 144870773
1-N'-[(2S)-5-(carbamoylamino)-1-oxo-1-(4-propylanilino)pentan-2-yl]-1-N-[5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
CID 144870708
(4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
CID 157293802
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl aziridine-1-carboxylate
CID 155453182
1-N-[(2S)-5-(carbamoylamino)-1-[4-(chloromethyl)anilino]-1-oxopentan-2-yl]-1-N'-[(1S)-3-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-3-oxo-1-thiophen-3-ylpropyl]cyclobutane-1,1-dicarboxamide
CID 134200226
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate (CID 170292924) is ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate is CCOC(=O)C1(C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(C(O)C(=O)N3CCN(C)CC3)cc2)CCC1.
What is the InChIKey of ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is LOKWZALJSDNJNC-BGERDNNASA-N. The full InChI is InChI=1S/C27H40N6O7/c1-3-40-25(38)27(11-5-12-27)24(37)31-20(6-4-13-29-26(28)39)22(35)30-19-9-7-18(8-10-19)21(34)23(36)33-16-14-32(2)15-17-33/h7-10,20-21,34H,3-6,11-17H2,1-2H3,(H,30,35)(H,31,37)(H3,28,29,39)/t20-,21?/m0/s1.
What are the key properties of ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate?
ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 560.65 g/mol, XLogP of 0.10, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 170292924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).