ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate

C30H36N4O7 — CID 73348475

IUPACethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H]1N(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)OCc2ccccc2)CCC12CC2
InChIInChI=1S/C30H36N4O7/c1-2-40-25(36)19-31-27(37)26-30(13-14-30)15-16-34(26)28(38)23(17-21-9-5-3-6-10-21)33-24(35)18-32-29(39)41-20-22-11-7-4-8-12-22/h3-12,23,26H,2,13-20H2,1H3,(H,31,37)(H,32,39)(H,33,35)/t23-,26+/m0/s1
InChIKeyDDFJQTIWAIINAR-JYFHCDHNSA-N
MW564.64 g/mol
LogP1.70
Rot. Bonds12

About ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate

ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate (PubChem CID 73348475) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate
PubChem CID73348475
Molecular FormulaC30H36N4O7
Molecular Weight564.64 g/mol
Exact Mass564.26
IUPAC Nameethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H]1N(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)OCc2ccccc2)CCC12CC2
InChIInChI=1S/C30H36N4O7/c1-2-40-25(36)19-31-27(37)26-30(13-14-30)15-16-34(26)28(38)23(17-21-9-5-3-6-10-21)33-24(35)18-32-29(39)41-20-22-11-7-4-8-12-22/h3-12,23,26H,2,13-20H2,1H3,(H,31,37)(H,32,39)(H,33,35)/t23-,26+/m0/s1
InChIKeyDDFJQTIWAIINAR-JYFHCDHNSA-N
XLogP1.70
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate (CID 73348475) is ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)[C@H]1N(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)OCc2ccccc2)CCC12CC2.
What is the InChIKey of ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate?
The InChIKey is DDFJQTIWAIINAR-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-2-40-25(36)19-31-27(37)26-30(13-14-30)15-16-34(26)28(38)23(17-21-9-5-3-6-10-21)33-24(35)18-32-29(39)41-20-22-11-7-4-8-12-22/h3-12,23,26H,2,13-20H2,1H3,(H,31,37)(H,32,39)(H,33,35)/t23-,26+/m0/s1.
What are the key properties of ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate?
ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate has a molecular weight of 564.64 g/mol, XLogP of 1.70, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4S)-5-[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]-5-azaspiro[2.4]heptane-4-carbonyl]amino]acetate is sourced from PubChem (CID 73348475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).