3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

C29H29N5O4S — CID 10816337

IUPAC3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](N(Cc3ccccn3)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1
InChIInChI=1S/C29H29N5O4S/c1-38-25-10-8-21-9-11-26(17-23(21)16-25)39(36,37)34(19-24-7-2-3-13-32-24)27-12-14-33(29(27)35)18-20-5-4-6-22(15-20)28(30)31/h2-11,13,15-17,27H,12,14,18-19H2,1H3,(H3,30,31)/t27-/m0/s1
InChIKeyXGFMLZFAPRIIRL-MHZLTWQESA-N
MW543.65 g/mol
LogP3.52
Rot. Bonds9

About 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide

3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 10816337) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID10816337
Molecular FormulaC29H29N5O4S
Molecular Weight543.65 g/mol
Exact Mass543.19
IUPAC Name3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](N(Cc3ccccn3)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1
InChIInChI=1S/C29H29N5O4S/c1-38-25-10-8-21-9-11-26(17-23(21)16-25)39(36,37)34(19-24-7-2-3-13-32-24)27-12-14-33(29(27)35)18-20-5-4-6-22(15-20)28(30)31/h2-11,13,15-17,27H,12,14,18-19H2,1H3,(H3,30,31)/t27-/m0/s1
InChIKeyXGFMLZFAPRIIRL-MHZLTWQESA-N
XLogP3.52
TPSA129.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 10816337) is 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](N(Cc3ccccn3)S(=O)(=O)c3ccc4ccc(OC)cc4c3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is XGFMLZFAPRIIRL-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-38-25-10-8-21-9-11-26(17-23(21)16-25)39(36,37)34(19-24-7-2-3-13-32-24)27-12-14-33(29(27)35)18-20-5-4-6-22(15-20)28(30)31/h2-11,13,15-17,27H,12,14,18-19H2,1H3,(H3,30,31)/t27-/m0/s1.
What are the key properties of 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 543.65 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(7-methoxynaphthalen-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 10816337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).