2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide

C31H39N9O8 — CID 75244772

About 2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide

2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide (PubChem CID 75244772) has the molecular formula C31H39N9O8 and a molecular weight of 665.71 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide.

Molecular Properties

• Compound Name: 2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide
• PubChem CID: 75244772
• Molecular Formula: C31H39N9O8
• Molecular Weight: 665.71 g/mol
• Exact Mass: 665.29
• IUPAC Name: 2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide
• SMILES: NC(=O)C1CCNC(=O)C(CCCNC(=O)c2cnccn2)NC(=O)C(Cc2ccco2)NC(=O)C(CC2CC2)NC(=O)C=CC(=O)N1
• InChI: InChI=1S/C31H39N9O8/c32-27(43)20-9-11-36-28(44)21(4-1-10-35-29(45)24-17-33-12-13-34-24)39-31(47)23(16-19-3-2-14-48-19)40-30(46)22(15-18-5-6-18)38-26(42)8-7-25(41)37-20/h2-3,7-8,12-14,17-18,20-23H,1,4-6,9-11,15-16H2,(H2,32,43)(H,35,45)(H,36,44)(H,37,41)(H,38,42)(H,39,47)(H,40,46)
• InChIKey: ISTHYUAXOLPQGF-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 256.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.71
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide?

The IUPAC name of 2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide (CID 75244772) is 2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide.

What is the SMILES notation for 2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide?

The canonical SMILES for 2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide is NC(=O)C1CCNC(=O)C(CCCNC(=O)c2cnccn2)NC(=O)C(Cc2ccco2)NC(=O)C(CC2CC2)NC(=O)C=CC(=O)N1.

What is the InChIKey of 2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide?

The InChIKey is ISTHYUAXOLPQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O8/c32-27(43)20-9-11-36-28(44)21(4-1-10-35-29(45)24-17-33-12-13-34-24)39-31(47)23(16-19-3-2-14-48-19)40-30(46)22(15-18-5-6-18)38-26(42)8-7-25(41)37-20/h2-3,7-8,12-14,17-18,20-23H,1,4-6,9-11,15-16H2,(H2,32,43)(H,35,45)(H,36,44)(H,37,41)(H,38,42)(H,39,47)(H,40,46).

What are the key properties of 2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide?

2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide has a molecular weight of 665.71 g/mol, XLogP of -1.88, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-3,6,9,15,18-pentaoxo-8-[3-(pyrazine-2-carbonylamino)propyl]-1,4,7,10,14-pentazacyclooctadec-16-ene-13-carboxamide is sourced from PubChem (CID 75244772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).