sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C31H34Cl2N3NaO6 — CID 23704320

IUPACsodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCO[C@H]1C[C@@H](COC2CCC(C(=O)[O-])CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1.[Na+]
InChIInChI=1S/C31H35Cl2N3O6.Na/c1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-25(32)19(11-26(27)33)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40;/h3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40);/q;+1/p-1/t18?,20-,21?,22-;/m0./s1
InChIKeyYWWOTADRIASLGN-VMAKYHEJSA-M
MW638.52 g/mol
LogP1.23
Rot. Bonds9

About sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 23704320) has the molecular formula C31H34Cl2N3NaO6 and a molecular weight of 638.52 g/mol. Its IUPAC name is sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
PubChem CID23704320
Molecular FormulaC31H34Cl2N3NaO6
Molecular Weight638.52 g/mol
Exact Mass637.17
IUPAC Namesodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCO[C@H]1C[C@@H](COC2CCC(C(=O)[O-])CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1.[Na+]
InChIInChI=1S/C31H35Cl2N3O6.Na/c1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-25(32)19(11-26(27)33)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40;/h3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40);/q;+1/p-1/t18?,20-,21?,22-;/m0./s1
InChIKeyYWWOTADRIASLGN-VMAKYHEJSA-M
XLogP1.23
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.52
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 23704320) is sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is CO[C@H]1C[C@@H](COC2CCC(C(=O)[O-])CC2)N(C(=O)Cc2cc(Cl)c(NC(=O)c3cn(C)c4ccccc34)cc2Cl)C1.[Na+].
What is the InChIKey of sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The InChIKey is YWWOTADRIASLGN-VMAKYHEJSA-M. The full InChI is InChI=1S/C31H35Cl2N3O6.Na/c1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-25(32)19(11-26(27)33)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40;/h3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40);/q;+1/p-1/t18?,20-,21?,22-;/m0./s1.
What are the key properties of sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 638.52 g/mol, XLogP of 1.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 23704320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).