2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

C32H37N5O9 — CID 69380753

IUPAC2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
SMILES[H]/N=C(\N)c1cccc(NC(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c2ccccc2OC2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C32H37N5O9/c33-29(34)19-4-3-5-21(16-19)35-25(30(42)36-20-10-8-18(9-11-20)31(43)37-12-14-44-15-13-37)22-6-1-2-7-23(22)45-32-28(41)27(40)26(39)24(17-38)46-32/h1-11,16,24-28,32,35,38-41H,12-15,17H2,(H3,33,34)(H,36,42)
InChIKeyHWZCNHYSRKFWKM-UHFFFAOYSA-N
MW635.67 g/mol
LogP0.41
Rot. Bonds10

About 2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (PubChem CID 69380753) has the molecular formula C32H37N5O9 and a molecular weight of 635.67 g/mol. Its IUPAC name is 2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

Molecular Properties

Compound Name2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
PubChem CID69380753
Molecular FormulaC32H37N5O9
Molecular Weight635.67 g/mol
Exact Mass635.26
IUPAC Name2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
SMILES[H]/N=C(\N)c1cccc(NC(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c2ccccc2OC2OC(CO)C(O)C(O)C2O)c1
InChIInChI=1S/C32H37N5O9/c33-29(34)19-4-3-5-21(16-19)35-25(30(42)36-20-10-8-18(9-11-20)31(43)37-12-14-44-15-13-37)22-6-1-2-7-23(22)45-32-28(41)27(40)26(39)24(17-38)46-32/h1-11,16,24-28,32,35,38-41H,12-15,17H2,(H3,33,34)(H,36,42)
InChIKeyHWZCNHYSRKFWKM-UHFFFAOYSA-N
XLogP0.41
TPSA219.92 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.67
LogP ≤ 50.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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 2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The IUPAC name of 2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (CID 69380753) is 2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.
What is the SMILES notation for 2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The canonical SMILES for 2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is [H]/N=C(\N)c1cccc(NC(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c2ccccc2OC2OC(CO)C(O)C(O)C2O)c1.
What is the InChIKey of 2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The InChIKey is HWZCNHYSRKFWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O9/c33-29(34)19-4-3-5-21(16-19)35-25(30(42)36-20-10-8-18(9-11-20)31(43)37-12-14-44-15-13-37)22-6-1-2-7-23(22)45-32-28(41)27(40)26(39)24(17-38)46-32/h1-11,16,24-28,32,35,38-41H,12-15,17H2,(H3,33,34)(H,36,42).
What are the key properties of 2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide has a molecular weight of 635.67 g/mol, XLogP of 0.41, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylanilino)-N-[4-(morpholine-4-carbonyl)phenyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is sourced from PubChem (CID 69380753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).