3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate

C34H46ClF2N4O6S- — CID 138546958

IUPAC3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CN(C)C(CCCS(=O)[O-])CN1)[C@H](CCC1CCOCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C34H47ClF2N4O6S/c1-41-21-24(38-20-25(41)5-4-18-48(44)45)10-12-27-29(36)6-3-7-31(27)39-33(42)32(40-34(43)46-2)26(11-8-22-14-16-47-17-15-22)23-9-13-28(35)30(37)19-23/h3,6-7,9,13,19,22,24-26,32,38H,4-5,8,10-12,14-18,20-21H2,1-2H3,(H,39,42)(H,40,43)(H,44,45)/p-1/t24?,25?,26-,32+/m1/s1
InChIKeyIGPOMSRMHGUVTI-COEBUAFBSA-M
MW712.28 g/mol
LogP5.14
Rot. Bonds15

About 3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate

3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate (PubChem CID 138546958) has the molecular formula C34H46ClF2N4O6S- and a molecular weight of 712.28 g/mol. Its IUPAC name is 3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate.

Molecular Properties

Compound Name3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate
PubChem CID138546958
Molecular FormulaC34H46ClF2N4O6S-
Molecular Weight712.28 g/mol
Exact Mass711.28
IUPAC Name3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CN(C)C(CCCS(=O)[O-])CN1)[C@H](CCC1CCOCC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C34H47ClF2N4O6S/c1-41-21-24(38-20-25(41)5-4-18-48(44)45)10-12-27-29(36)6-3-7-31(27)39-33(42)32(40-34(43)46-2)26(11-8-22-14-16-47-17-15-22)23-9-13-28(35)30(37)19-23/h3,6-7,9,13,19,22,24-26,32,38H,4-5,8,10-12,14-18,20-21H2,1-2H3,(H,39,42)(H,40,43)(H,44,45)/p-1/t24?,25?,26-,32+/m1/s1
InChIKeyIGPOMSRMHGUVTI-COEBUAFBSA-M
XLogP5.14
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.28
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate?
The IUPAC name of 3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate (CID 138546958) is 3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate.
What is the SMILES notation for 3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate?
The canonical SMILES for 3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CN(C)C(CCCS(=O)[O-])CN1)[C@H](CCC1CCOCC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate?
The InChIKey is IGPOMSRMHGUVTI-COEBUAFBSA-M. The full InChI is InChI=1S/C34H47ClF2N4O6S/c1-41-21-24(38-20-25(41)5-4-18-48(44)45)10-12-27-29(36)6-3-7-31(27)39-33(42)32(40-34(43)46-2)26(11-8-22-14-16-47-17-15-22)23-9-13-28(35)30(37)19-23/h3,6-7,9,13,19,22,24-26,32,38H,4-5,8,10-12,14-18,20-21H2,1-2H3,(H,39,42)(H,40,43)(H,44,45)/p-1/t24?,25?,26-,32+/m1/s1.
What are the key properties of 3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate?
3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate has a molecular weight of 712.28 g/mol, XLogP of 5.14, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-[[(2S,3R)-3-(4-chloro-3-fluorophenyl)-2-(methoxycarbonylamino)-5-(oxan-4-yl)pentanoyl]amino]-6-fluorophenyl]ethyl]-1-methylpiperazin-2-yl]propane-1-sulfinate is sourced from PubChem (CID 138546958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).