methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate

C27H40N4O7 — CID 18064537

IUPACmethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate
SMILESC=Cc1cccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CC)c1
InChIInChI=1S/C27H40N4O7/c1-8-17(3)31(25(35)20(13-14-21(28)32)30-26(36)38-27(4,5)6)23(24(34)29-16-22(33)37-7)19-12-10-11-18(9-2)15-19/h9-12,15,17,20,23H,2,8,13-14,16H2,1,3-7H3,(H2,28,32)(H,29,34)(H,30,36)
InChIKeyJDTFTDYCCHZXMM-UHFFFAOYSA-N
MW532.64 g/mol
LogP2.45
Rot. Bonds13

About methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate (PubChem CID 18064537) has the molecular formula C27H40N4O7 and a molecular weight of 532.64 g/mol. Its IUPAC name is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate
PubChem CID18064537
Molecular FormulaC27H40N4O7
Molecular Weight532.64 g/mol
Exact Mass532.29
IUPAC Namemethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate
SMILESC=Cc1cccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CC)c1
InChIInChI=1S/C27H40N4O7/c1-8-17(3)31(25(35)20(13-14-21(28)32)30-26(36)38-27(4,5)6)23(24(34)29-16-22(33)37-7)19-12-10-11-18(9-2)15-19/h9-12,15,17,20,23H,2,8,13-14,16H2,1,3-7H3,(H2,28,32)(H,29,34)(H,30,36)
InChIKeyJDTFTDYCCHZXMM-UHFFFAOYSA-N
XLogP2.45
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
CID 18064536
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18013237
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18216329
methyl 2-[[2-[butan-2-yl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18210629
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18065617
tert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064434
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-prop-2-enylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
CID 18061971
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062245
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061109
ethyl 3-[[2-(3-ethenylphenyl)-2-[5-methylhexan-2-yl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18048576
tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013227
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061675

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate (CID 18064537) is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate is C=Cc1cccc(C(C(=O)NCC(=O)OC)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)CC)c1.
What is the InChIKey of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
The InChIKey is JDTFTDYCCHZXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O7/c1-8-17(3)31(25(35)20(13-14-21(28)32)30-26(36)38-27(4,5)6)23(24(34)29-16-22(33)37-7)19-12-10-11-18(9-2)15-19/h9-12,15,17,20,23H,2,8,13-14,16H2,1,3-7H3,(H2,28,32)(H,29,34)(H,30,36).
What are the key properties of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate?
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate has a molecular weight of 532.64 g/mol, XLogP of 2.45, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18064537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).