trans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C34H51N3O10 — CID 59818394

IUPACtrans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)OC)C[C@H]1C=C
InChIInChI=1S/C34H51N3O10/c1-8-10-11-12-13-18-26(35-31(42)46-24-16-14-15-17-24)28(39)36-21-25(45-22(3)38)19-27(36)29(40)37(32(43)47-33(4,5)6)34(30(41)44-7)20-23(34)9-2/h8-9,23-27H,1-2,10-21H2,3-7H3,(H,35,42)/t23-,25-,26+,27+,34-/m1/s1
InChIKeyJGZAXTVFAOHJPT-SESWHUFESA-N
MW661.79 g/mol
LogP4.57
Rot. Bonds14

About trans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 59818394) has the molecular formula C34H51N3O10 and a molecular weight of 661.79 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
PubChem CID59818394
Molecular FormulaC34H51N3O10
Molecular Weight661.79 g/mol
Exact Mass661.36
IUPAC Nametrans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)OC)C[C@H]1C=C
InChIInChI=1S/C34H51N3O10/c1-8-10-11-12-13-18-26(35-31(42)46-24-16-14-15-17-24)28(39)36-21-25(45-22(3)38)19-27(36)29(40)37(32(43)47-33(4,5)6)34(30(41)44-7)20-23(34)9-2/h8-9,23-27H,1-2,10-21H2,3-7H3,(H,35,42)/t23-,25-,26+,27+,34-/m1/s1
InChIKeyJGZAXTVFAOHJPT-SESWHUFESA-N
XLogP4.57
TPSA157.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.79
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 59818394) is trans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)OC)C[C@H]1C=C.
What is the InChIKey of trans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is JGZAXTVFAOHJPT-SESWHUFESA-N. The full InChI is InChI=1S/C34H51N3O10/c1-8-10-11-12-13-18-26(35-31(42)46-24-16-14-15-17-24)28(39)36-21-25(45-22(3)38)19-27(36)29(40)37(32(43)47-33(4,5)6)34(30(41)44-7)20-23(34)9-2/h8-9,23-27H,1-2,10-21H2,3-7H3,(H,35,42)/t23-,25-,26+,27+,34-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 661.79 g/mol, XLogP of 4.57, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-[[(2S,4R)-4-acetyloxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 59818394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).