ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate

C35H43N5O7 — CID 10974290

IUPACethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIInChI=1S/C35H43N5O7/c1-5-46-32(43)29(18-22-12-7-6-8-13-22)40-30(41)20-28-26(16-11-17-39(28)34(40)45)37-31(42)27(38-33(44)47-35(2,3)4)19-23-21-36-25-15-10-9-14-24(23)25/h6-10,12-15,21,26-29,36H,5,11,16-20H2,1-4H3,(H,37,42)(H,38,44)/t26-,27-,28+,29-/m0/s1
InChIKeyLQQGALPXKQVHIU-FKWFRFQNSA-N
MW645.76 g/mol
LogP4.08
Rot. Bonds10

About ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate

ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate (PubChem CID 10974290) has the molecular formula C35H43N5O7 and a molecular weight of 645.76 g/mol. Its IUPAC name is ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate
PubChem CID10974290
Molecular FormulaC35H43N5O7
Molecular Weight645.76 g/mol
Exact Mass645.32
IUPAC Nameethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIInChI=1S/C35H43N5O7/c1-5-46-32(43)29(18-22-12-7-6-8-13-22)40-30(41)20-28-26(16-11-17-39(28)34(40)45)37-31(42)27(38-33(44)47-35(2,3)4)19-23-21-36-25-15-10-9-14-24(23)25/h6-10,12-15,21,26-29,36H,5,11,16-20H2,1-4H3,(H,37,42)(H,38,44)/t26-,27-,28+,29-/m0/s1
InChIKeyLQQGALPXKQVHIU-FKWFRFQNSA-N
XLogP4.08
TPSA150.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.76
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate (CID 10974290) is ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O.
What is the InChIKey of ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate?
The InChIKey is LQQGALPXKQVHIU-FKWFRFQNSA-N. The full InChI is InChI=1S/C35H43N5O7/c1-5-46-32(43)29(18-22-12-7-6-8-13-22)40-30(41)20-28-26(16-11-17-39(28)34(40)45)37-31(42)27(38-33(44)47-35(2,3)4)19-23-21-36-25-15-10-9-14-24(23)25/h6-10,12-15,21,26-29,36H,5,11,16-20H2,1-4H3,(H,37,42)(H,38,44)/t26-,27-,28+,29-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate?
ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate has a molecular weight of 645.76 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4aR,5S)-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]-3-phenylpropanoate is sourced from PubChem (CID 10974290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).