3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid

C31H35N5O7 — CID 11006449

IUPAC3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCN2C(=O)N(c3cccc(C(=O)O)c3)C(=O)CC12
InChIInChI=1S/C31H35N5O7/c1-31(2,3)43-29(41)34-24(15-19-17-32-22-11-5-4-10-21(19)22)27(38)33-23-12-7-13-35-25(23)16-26(37)36(30(35)42)20-9-6-8-18(14-20)28(39)40/h4-6,8-11,14,17,23-25,32H,7,12-13,15-16H2,1-3H3,(H,33,38)(H,34,41)(H,39,40)/t23?,24-,25?/m0/s1
InChIKeyOWPQZUDENMZPAL-BQCMWAFGSA-N
MW589.65 g/mol
LogP3.81
Rot. Bonds7

About 3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid

3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid (PubChem CID 11006449) has the molecular formula C31H35N5O7 and a molecular weight of 589.65 g/mol. Its IUPAC name is 3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid
PubChem CID11006449
Molecular FormulaC31H35N5O7
Molecular Weight589.65 g/mol
Exact Mass589.25
IUPAC Name3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCN2C(=O)N(c3cccc(C(=O)O)c3)C(=O)CC12
InChIInChI=1S/C31H35N5O7/c1-31(2,3)43-29(41)34-24(15-19-17-32-22-11-5-4-10-21(19)22)27(38)33-23-12-7-13-35-25(23)16-26(37)36(30(35)42)20-9-6-8-18(14-20)28(39)40/h4-6,8-11,14,17,23-25,32H,7,12-13,15-16H2,1-3H3,(H,33,38)(H,34,41)(H,39,40)/t23?,24-,25?/m0/s1
InChIKeyOWPQZUDENMZPAL-BQCMWAFGSA-N
XLogP3.81
TPSA161.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid?
The IUPAC name of 3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid (CID 11006449) is 3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCCN2C(=O)N(c3cccc(C(=O)O)c3)C(=O)CC12.
What is the InChIKey of 3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid?
The InChIKey is OWPQZUDENMZPAL-BQCMWAFGSA-N. The full InChI is InChI=1S/C31H35N5O7/c1-31(2,3)43-29(41)34-24(15-19-17-32-22-11-5-4-10-21(19)22)27(38)33-23-12-7-13-35-25(23)16-26(37)36(30(35)42)20-9-6-8-18(14-20)28(39)40/h4-6,8-11,14,17,23-25,32H,7,12-13,15-16H2,1-3H3,(H,33,38)(H,34,41)(H,39,40)/t23?,24-,25?/m0/s1.
What are the key properties of 3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid?
3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid has a molecular weight of 589.65 g/mol, XLogP of 3.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 11006449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).