trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C27H43N3O7 — CID 58798707

IUPACtrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C27H43N3O7/c1-7-10-11-12-13-14-20(28-25(35)37-26(4,5)6)23(33)30-17-19(31)15-21(30)22(32)29-27(16-18(27)8-2)24(34)36-9-3/h7-8,18-21,31H,1-2,9-17H2,3-6H3,(H,28,35)(H,29,32)/t18-,19-,20+,21+,27-/m1/s1
InChIKeyWEESKUWWNULYET-CHIVVNQXSA-N
MW521.66 g/mol
LogP2.60
Rot. Bonds13

About trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 58798707) has the molecular formula C27H43N3O7 and a molecular weight of 521.66 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
PubChem CID58798707
Molecular FormulaC27H43N3O7
Molecular Weight521.66 g/mol
Exact Mass521.31
IUPAC Nametrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C27H43N3O7/c1-7-10-11-12-13-14-20(28-25(35)37-26(4,5)6)23(33)30-17-19(31)15-21(30)22(32)29-27(16-18(27)8-2)24(34)36-9-3/h7-8,18-21,31H,1-2,9-17H2,3-6H3,(H,28,35)(H,29,32)/t18-,19-,20+,21+,27-/m1/s1
InChIKeyWEESKUWWNULYET-CHIVVNQXSA-N
XLogP2.60
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 58798707) is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.
What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is WEESKUWWNULYET-CHIVVNQXSA-N. The full InChI is InChI=1S/C27H43N3O7/c1-7-10-11-12-13-14-20(28-25(35)37-26(4,5)6)23(33)30-17-19(31)15-21(30)22(32)29-27(16-18(27)8-2)24(34)36-9-3/h7-8,18-21,31H,1-2,9-17H2,3-6H3,(H,28,35)(H,29,32)/t18-,19-,20+,21+,27-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 521.66 g/mol, XLogP of 2.60, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 58798707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).