benzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate

C31H34N5O4PS — CID 142862048

IUPACbenzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate
SMILESCC(C)(C)/N=C1\SC(c2ccc(NC(=O)[C@@H]3PCCN3C(=O)OCc3ccccc3)cc2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C31H34N5O4PS/c1-31(2,3)34-29-36(19-24-11-7-8-16-32-24)27(38)25(42-29)22-12-14-23(15-13-22)33-26(37)28-35(17-18-41-28)30(39)40-20-21-9-5-4-6-10-21/h4-16,25,28,41H,17-20H2,1-3H3,(H,33,37)/b34-29-/t25?,28-/m0/s1
InChIKeyIHHXDWDYFKQUBZ-BFSQNMFXSA-N
MW603.69 g/mol
LogP5.65
Rot. Bonds7

About benzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate

benzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate (PubChem CID 142862048) has the molecular formula C31H34N5O4PS and a molecular weight of 603.69 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate
PubChem CID142862048
Molecular FormulaC31H34N5O4PS
Molecular Weight603.69 g/mol
Exact Mass603.21
IUPAC Namebenzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate
SMILESCC(C)(C)/N=C1\SC(c2ccc(NC(=O)[C@@H]3PCCN3C(=O)OCc3ccccc3)cc2)C(=O)N1Cc1ccccn1
InChIInChI=1S/C31H34N5O4PS/c1-31(2,3)34-29-36(19-24-11-7-8-16-32-24)27(38)25(42-29)22-12-14-23(15-13-22)33-26(37)28-35(17-18-41-28)30(39)40-20-21-9-5-4-6-10-21/h4-16,25,28,41H,17-20H2,1-3H3,(H,33,37)/b34-29-/t25?,28-/m0/s1
InChIKeyIHHXDWDYFKQUBZ-BFSQNMFXSA-N
XLogP5.65
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate (CID 142862048) is benzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate is CC(C)(C)/N=C1\SC(c2ccc(NC(=O)[C@@H]3PCCN3C(=O)OCc3ccccc3)cc2)C(=O)N1Cc1ccccn1.
What is the InChIKey of benzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate?
The InChIKey is IHHXDWDYFKQUBZ-BFSQNMFXSA-N. The full InChI is InChI=1S/C31H34N5O4PS/c1-31(2,3)34-29-36(19-24-11-7-8-16-32-24)27(38)25(42-29)22-12-14-23(15-13-22)33-26(37)28-35(17-18-41-28)30(39)40-20-21-9-5-4-6-10-21/h4-16,25,28,41H,17-20H2,1-3H3,(H,33,37)/b34-29-/t25?,28-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate?
benzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate has a molecular weight of 603.69 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-[2-tert-butylimino-4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-5-yl]phenyl]carbamoyl]-1,3-azaphospholidine-1-carboxylate is sourced from PubChem (CID 142862048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).