methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate

C30H41FN4O12 — CID 73325061

IUPACmethyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate
SMILESCOC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C
InChIInChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)
InChIKeyGBJVAVGBSGRRKN-UHFFFAOYSA-N
MW668.67 g/mol
LogP0.01
Rot. Bonds19

About methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate

methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate (PubChem CID 73325061) has the molecular formula C30H41FN4O12 and a molecular weight of 668.67 g/mol. Its IUPAC name is methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate
PubChem CID73325061
Molecular FormulaC30H41FN4O12
Molecular Weight668.67 g/mol
Exact Mass668.27
IUPAC Namemethyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate
SMILESCOC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C
InChIInChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)
InChIKeyGBJVAVGBSGRRKN-UHFFFAOYSA-N
XLogP0.01
TPSA221.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.67
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

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CID 462382
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CID 9868928
Z-Ile-Glu(OtBu)-Ala-Leu-aldehyde
CID 9960660
Z-VAD-fmk
CID 5497174
Cbz-Leu-Leu-MeOMe
CID 444626
Ac-Asp-D-Glu-Ile-Val-Hyp(Bn)(Bn)-Nva-OH
CID 644135
1,3-Bis[[n-[(phenylmethoxy)carbonyl]-l-leucyl]amino]-2-propanone
CID 5289345
benzyl N-[(1S)-1-{[(2S)-4-methoxy-3-oxobutan-2-yl]carbamoyl}-3-methylbutyl]carbamate
CID 23648441
(Z-LL)2 ketone
CID 44449123
Cmdc.202100576, 22f
CID 134306141

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate?
The IUPAC name of methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate (CID 73325061) is methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate is COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C.
What is the InChIKey of methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate?
The InChIKey is GBJVAVGBSGRRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40).
What are the key properties of methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate?
methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate has a molecular weight of 668.67 g/mol, XLogP of 0.01, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[(5-fluoro-1-methoxy-1,4-dioxopentan-3-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 73325061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).