2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C39H49N7O6 — CID 89139130

IUPAC2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](n2nnc(-c3ccccc3)n2)C[C@H]1C(=O)NC1(C(=O)OCCc2ccccc2)CC1
InChIInChI=1S/C39H49N7O6/c1-2-3-4-5-12-21-32(40-38(50)52-31-19-13-14-20-31)36(48)45-27-30(46-43-34(42-44-46)29-17-10-7-11-18-29)26-33(45)35(47)41-39(23-24-39)37(49)51-25-22-28-15-8-6-9-16-28/h2,6-11,15-18,30-33H,1,3-5,12-14,19-27H2,(H,40,50)(H,41,47)/t30-,32+,33+/m1/s1
InChIKeyVGAPUGSGXLTAOL-JXFVGPSASA-N
MW711.86 g/mol
LogP5.09
Rot. Bonds17

About 2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 89139130) has the molecular formula C39H49N7O6 and a molecular weight of 711.86 g/mol. Its IUPAC name is 2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
PubChem CID89139130
Molecular FormulaC39H49N7O6
Molecular Weight711.86 g/mol
Exact Mass711.37
IUPAC Name2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](n2nnc(-c3ccccc3)n2)C[C@H]1C(=O)NC1(C(=O)OCCc2ccccc2)CC1
InChIInChI=1S/C39H49N7O6/c1-2-3-4-5-12-21-32(40-38(50)52-31-19-13-14-20-31)36(48)45-27-30(46-43-34(42-44-46)29-17-10-7-11-18-29)26-33(45)35(47)41-39(23-24-39)37(49)51-25-22-28-15-8-6-9-16-28/h2,6-11,15-18,30-33H,1,3-5,12-14,19-27H2,(H,40,50)(H,41,47)/t30-,32+,33+/m1/s1
InChIKeyVGAPUGSGXLTAOL-JXFVGPSASA-N
XLogP5.09
TPSA157.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of 2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 89139130) is 2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for 2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for 2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](n2nnc(-c3ccccc3)n2)C[C@H]1C(=O)NC1(C(=O)OCCc2ccccc2)CC1.
What is the InChIKey of 2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is VGAPUGSGXLTAOL-JXFVGPSASA-N. The full InChI is InChI=1S/C39H49N7O6/c1-2-3-4-5-12-21-32(40-38(50)52-31-19-13-14-20-31)36(48)45-27-30(46-43-34(42-44-46)29-17-10-7-11-18-29)26-33(45)35(47)41-39(23-24-39)37(49)51-25-22-28-15-8-6-9-16-28/h2,6-11,15-18,30-33H,1,3-5,12-14,19-27H2,(H,40,50)(H,41,47)/t30-,32+,33+/m1/s1.
What are the key properties of 2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 711.86 g/mol, XLogP of 5.09, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-(5-phenyltetrazol-2-yl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 89139130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).