[4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid

C28H31N5O8 — CID 173474245

IUPAC[4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)c1ccc(NC(=O)[C@H](OC(C)=O)[C@H]2OCCN(c3cc(C(=O)N4CCCC4)ccc3C)C2=O)cc1
InChIInChI=1S/C28H31N5O8/c1-16-5-6-19(26(36)32-11-3-4-12-32)15-21(16)33-13-14-40-23(27(33)37)22(41-17(2)34)25(35)30-20-9-7-18(8-10-20)24(29)31-28(38)39/h5-10,15,22-23H,3-4,11-14H2,1-2H3,(H2,29,31)(H,30,35)(H,38,39)/t22-,23-/m1/s1
InChIKeyDVWFIYDVKVYVFH-DHIUTWEWSA-N
MW565.58 g/mol
LogP2.13
Rot. Bonds7

About [4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid

[4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid (PubChem CID 173474245) has the molecular formula C28H31N5O8 and a molecular weight of 565.58 g/mol. Its IUPAC name is [4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid.

Molecular Properties

Compound Name[4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid
PubChem CID173474245
Molecular FormulaC28H31N5O8
Molecular Weight565.58 g/mol
Exact Mass565.22
IUPAC Name[4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid
SMILES[H]/N=C(\NC(=O)O)c1ccc(NC(=O)[C@H](OC(C)=O)[C@H]2OCCN(c3cc(C(=O)N4CCCC4)ccc3C)C2=O)cc1
InChIInChI=1S/C28H31N5O8/c1-16-5-6-19(26(36)32-11-3-4-12-32)15-21(16)33-13-14-40-23(27(33)37)22(41-17(2)34)25(35)30-20-9-7-18(8-10-20)24(29)31-28(38)39/h5-10,15,22-23H,3-4,11-14H2,1-2H3,(H2,29,31)(H,30,35)(H,38,39)/t22-,23-/m1/s1
InChIKeyDVWFIYDVKVYVFH-DHIUTWEWSA-N
XLogP2.13
TPSA178.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid?
The IUPAC name of [4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid (CID 173474245) is [4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid.
What is the SMILES notation for [4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid?
The canonical SMILES for [4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid is [H]/N=C(\NC(=O)O)c1ccc(NC(=O)[C@H](OC(C)=O)[C@H]2OCCN(c3cc(C(=O)N4CCCC4)ccc3C)C2=O)cc1.
What is the InChIKey of [4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid?
The InChIKey is DVWFIYDVKVYVFH-DHIUTWEWSA-N. The full InChI is InChI=1S/C28H31N5O8/c1-16-5-6-19(26(36)32-11-3-4-12-32)15-21(16)33-13-14-40-23(27(33)37)22(41-17(2)34)25(35)30-20-9-7-18(8-10-20)24(29)31-28(38)39/h5-10,15,22-23H,3-4,11-14H2,1-2H3,(H2,29,31)(H,30,35)(H,38,39)/t22-,23-/m1/s1.
What are the key properties of [4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid?
[4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid has a molecular weight of 565.58 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R)-2-acetyloxy-2-[(2R)-4-[2-methyl-5-(pyrrolidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetyl]amino]benzenecarboximidoyl]carbamic acid is sourced from PubChem (CID 173474245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).