methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate

C33H35N4O8- — CID 134866198

IUPACmethyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(OCc2ccc[cH-]2)cc1)N(CCNC(=O)OCc1ccccc1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C33H35N4O8/c1-23-19-36(32(41)35-30(23)39)20-29(38)37(17-16-34-33(42)45-22-26-8-4-3-5-9-26)28(31(40)43-2)18-24-12-14-27(15-13-24)44-21-25-10-6-7-11-25/h3-15,19,28H,16-18,20-22H2,1-2H3,(H,34,42)(H,35,39,41)/q-1
InChIKeyUSSXMFSPIMENEI-UHFFFAOYSA-N
MW615.66 g/mol
LogP2.68
Rot. Bonds14

About methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate

methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate (PubChem CID 134866198) has the molecular formula C33H35N4O8- and a molecular weight of 615.66 g/mol. Its IUPAC name is methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate
PubChem CID134866198
Molecular FormulaC33H35N4O8-
Molecular Weight615.66 g/mol
Exact Mass615.25
IUPAC Namemethyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(OCc2ccc[cH-]2)cc1)N(CCNC(=O)OCc1ccccc1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C33H35N4O8/c1-23-19-36(32(41)35-30(23)39)20-29(38)37(17-16-34-33(42)45-22-26-8-4-3-5-9-26)28(31(40)43-2)18-24-12-14-27(15-13-24)44-21-25-10-6-7-11-25/h3-15,19,28H,16-18,20-22H2,1-2H3,(H,34,42)(H,35,39,41)/q-1
InChIKeyUSSXMFSPIMENEI-UHFFFAOYSA-N
XLogP2.68
TPSA149.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.66
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-(4-ethoxyphenyl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate
CID 134866197
N-(2-acetamidoethyl)-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-(4-hydroxyphenyl)propanamide
CID 101014703
(2S)-3-(1-formylindol-3-yl)-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propanoic acid
CID 102121183
benzyl N-[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 102123003
(2R)-6-amino-2-[2-aminoethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]-N-[2-[(2-amino-2-oxoethyl)-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethyl]hexanamide;bis(2,2,2-trifluoroacetic acid)
CID 25034631
2-[2-(carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 143914917
methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 56642546
methyl 3-(4-methoxyphenyl)-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propanoate
CID 143560120
benzyl N-[3-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-[3-(phenylmethoxycarbonylamino)propyl]amino]propyl]carbamate
CID 25266096
(2R)-4-methyl-2-[phenylmethoxycarbonyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]pentanoic acid
CID 11744070
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate?
The IUPAC name of methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate (CID 134866198) is methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate is COC(=O)C(Cc1ccc(OCc2ccc[cH-]2)cc1)N(CCNC(=O)OCc1ccccc1)C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate?
The InChIKey is USSXMFSPIMENEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N4O8/c1-23-19-36(32(41)35-30(23)39)20-29(38)37(17-16-34-33(42)45-22-26-8-4-3-5-9-26)28(31(40)43-2)18-24-12-14-27(15-13-24)44-21-25-10-6-7-11-25/h3-15,19,28H,16-18,20-22H2,1-2H3,(H,34,42)(H,35,39,41)/q-1.
What are the key properties of methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate?
methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate has a molecular weight of 615.66 g/mol, XLogP of 2.68, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(cyclopenta-1,3-dien-1-ylmethoxy)phenyl]-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]propanoate is sourced from PubChem (CID 134866198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).