ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

C35H53N7O5 — CID 70959659

IUPACethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnnn1C(C)(C)c1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C35H53N7O5/c1-8-47-34(46)31-26-18-14-15-24(26)21-41(31)33(45)30(23(4)5)37-32(44)29(22(2)3)36-28(43)20-13-12-19-27-38-39-40-42(27)35(6,7)25-16-10-9-11-17-25/h9-11,16-17,22-24,26,29-31H,8,12-15,18-21H2,1-7H3,(H,36,43)(H,37,44)/t24-,26-,29-,30-,31?/m0/s1
InChIKeyUILKAFIVUVRUCW-IEDACCLDSA-N
MW651.85 g/mol
LogP3.64
Rot. Bonds15

About ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate

ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (PubChem CID 70959659) has the molecular formula C35H53N7O5 and a molecular weight of 651.85 g/mol. Its IUPAC name is ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
PubChem CID70959659
Molecular FormulaC35H53N7O5
Molecular Weight651.85 g/mol
Exact Mass651.41
IUPAC Nameethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnnn1C(C)(C)c1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C35H53N7O5/c1-8-47-34(46)31-26-18-14-15-24(26)21-41(31)33(45)30(23(4)5)37-32(44)29(22(2)3)36-28(43)20-13-12-19-27-38-39-40-42(27)35(6,7)25-16-10-9-11-17-25/h9-11,16-17,22-24,26,29-31H,8,12-15,18-21H2,1-7H3,(H,36,43)(H,37,44)/t24-,26-,29-,30-,31?/m0/s1
InChIKeyUILKAFIVUVRUCW-IEDACCLDSA-N
XLogP3.64
TPSA148.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.85
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate (CID 70959659) is ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is CCOC(=O)C1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnnn1C(C)(C)c1ccccc1)C(C)C)C(C)C.
What is the InChIKey of ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
The InChIKey is UILKAFIVUVRUCW-IEDACCLDSA-N. The full InChI is InChI=1S/C35H53N7O5/c1-8-47-34(46)31-26-18-14-15-24(26)21-41(31)33(45)30(23(4)5)37-32(44)29(22(2)3)36-28(43)20-13-12-19-27-38-39-40-42(27)35(6,7)25-16-10-9-11-17-25/h9-11,16-17,22-24,26,29-31H,8,12-15,18-21H2,1-7H3,(H,36,43)(H,37,44)/t24-,26-,29-,30-,31?/m0/s1.
What are the key properties of ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate?
ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate has a molecular weight of 651.85 g/mol, XLogP of 3.64, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aR)-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate is sourced from PubChem (CID 70959659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).