trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

C46H58N4O11S — CID 89048017

About trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 89048017) has the molecular formula C46H58N4O11S and a molecular weight of 875.05 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 89048017
• Molecular Formula: C46H58N4O11S
• Molecular Weight: 875.05 g/mol
• Exact Mass: 874.38
• IUPAC Name: trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@](OC)(C2C=CC(c3ccccc3)=CC2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C46H58N4O11S/c1-8-11-17-26-49(62(57,58)39-21-16-15-20-38(39)50(55)56)30-37(47-43(54)61-44(4,5)6)40(51)35-28-45(59-7,34-24-22-32(23-25-34)31-18-13-12-14-19-31)29-36(35)41(52)48-46(27-33(46)9-2)42(53)60-10-3/h8-9,12-16,18-24,33-37H,1-2,10-11,17,25-30H2,3-7H3,(H,47,54)(H,48,52)/t33-,34?,35?,36-,37+,45-,46-/m1/s1
• InChIKey: KVGDSOMFOQICKG-OIPUOCSRSA-N
• XLogP: 6.71
• TPSA: 200.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.05
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (CID 89048017) is trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is C=CCCCN(C[C@H](NC(=O)OC(C)(C)C)C(=O)C1C[C@](OC)(C2C=CC(c3ccccc3)=CC2)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C)S(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is KVGDSOMFOQICKG-OIPUOCSRSA-N. The full InChI is InChI=1S/C46H58N4O11S/c1-8-11-17-26-49(62(57,58)39-21-16-15-20-38(39)50(55)56)30-37(47-43(54)61-44(4,5)6)40(51)35-28-45(59-7,34-24-22-32(23-25-34)31-18-13-12-14-19-31)29-36(35)41(52)48-46(27-33(46)9-2)42(53)60-10-3/h8-9,12-16,18-24,33-37H,1-2,10-11,17,25-30H2,3-7H3,(H,47,54)(H,48,52)/t33-,34?,35?,36-,37+,45-,46-/m1/s1.

What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?

trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 875.05 g/mol, XLogP of 6.71, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,4R)-4-methoxy-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoyl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)cyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 89048017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).