(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

C26H31N5O8 — CID 102121183

IUPAC(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
SMILESCc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)[C@@H](Cc2cn(C=O)c3ccccc23)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C26H31N5O8/c1-16-12-29(24(37)28-22(16)34)14-21(33)31(10-9-27-25(38)39-26(2,3)4)20(23(35)36)11-17-13-30(15-32)19-8-6-5-7-18(17)19/h5-8,12-13,15,20H,9-11,14H2,1-4H3,(H,27,38)(H,35,36)(H,28,34,37)/t20-/m0/s1
InChIKeyLWKPLURWRRLHMW-FQEVSTJZSA-N
MW541.56 g/mol
LogP0.89
Rot. Bonds10

About (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

(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 (PubChem CID 102121183) has the molecular formula C26H31N5O8 and a molecular weight of 541.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102121183
Molecular FormulaC26H31N5O8
Molecular Weight541.56 g/mol
Exact Mass541.22
IUPAC Name(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
SMILESCc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)[C@@H](Cc2cn(C=O)c3ccccc23)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C26H31N5O8/c1-16-12-29(24(37)28-22(16)34)14-21(33)31(10-9-27-25(38)39-26(2,3)4)20(23(35)36)11-17-13-30(15-32)19-8-6-5-7-18(17)19/h5-8,12-13,15,20H,9-11,14H2,1-4H3,(H,27,38)(H,35,36)(H,28,34,37)/t20-/m0/s1
InChIKeyLWKPLURWRRLHMW-FQEVSTJZSA-N
XLogP0.89
TPSA172.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)[C@@H](Cc2cn(C=O)c3ccccc23)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (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?
The InChIKey is LWKPLURWRRLHMW-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N5O8/c1-16-12-29(24(37)28-22(16)34)14-21(33)31(10-9-27-25(38)39-26(2,3)4)20(23(35)36)11-17-13-30(15-32)19-8-6-5-7-18(17)19/h5-8,12-13,15,20H,9-11,14H2,1-4H3,(H,27,38)(H,35,36)(H,28,34,37)/t20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 541.56 g/mol, XLogP of 0.89, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102121183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).