4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal

C28H38N4O5 — CID 58726471

About 4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal

4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal (PubChem CID 58726471) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is 4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal.

Molecular Properties

• Compound Name: 4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal
• PubChem CID: 58726471
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: 4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal
• SMILES: C=C(C)c1ccc(C[C@@H]2NC(=O)[C@](C)(CC)NC(=O)[C@H](CCCC=O)NC(=O)[C@H]3CCCN3C2=O)cc1
• InChI: InChI=1S/C28H38N4O5/c1-5-28(4)27(37)30-22(17-19-11-13-20(14-12-19)18(2)3)26(36)32-15-8-10-23(32)25(35)29-21(24(34)31-28)9-6-7-16-33/h11-14,16,21-23H,2,5-10,15,17H2,1,3-4H3,(H,29,35)(H,30,37)(H,31,34)/t21-,22-,23+,28-/m0/s1
• InChIKey: DDVFGBVARXMFAH-QKFCCHLXSA-N
• XLogP: 1.89
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal?

The IUPAC name of 4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal (CID 58726471) is 4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal.

What is the SMILES notation for 4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal?

The canonical SMILES for 4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal is C=C(C)c1ccc(C[C@@H]2NC(=O)[C@](C)(CC)NC(=O)[C@H](CCCC=O)NC(=O)[C@H]3CCCN3C2=O)cc1.

What is the InChIKey of 4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal?

The InChIKey is DDVFGBVARXMFAH-QKFCCHLXSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-5-28(4)27(37)30-22(17-19-11-13-20(14-12-19)18(2)3)26(36)32-15-8-10-23(32)25(35)29-21(24(34)31-28)9-6-7-16-33/h11-14,16,21-23H,2,5-10,15,17H2,1,3-4H3,(H,29,35)(H,30,37)(H,31,34)/t21-,22-,23+,28-/m0/s1.

What are the key properties of 4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal?

4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal has a molecular weight of 510.64 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,6S,9S,12R)-6-ethyl-6-methyl-2,5,8,11-tetraoxo-3-[(4-prop-1-en-2-ylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal is sourced from PubChem (CID 58726471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).