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

C26H35ClN4O6 — CID 58726333

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

4-[(3S,6S,9S,12R)-3-[(4-chloro-3-methoxyphenyl)methyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal (PubChem CID 58726333) has the molecular formula C26H35ClN4O6 and a molecular weight of 535.04 g/mol. Its IUPAC name is 4-[(3S,6S,9S,12R)-3-[(4-chloro-3-methoxyphenyl)methyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal.

Molecular Properties

• Compound Name: 4-[(3S,6S,9S,12R)-3-[(4-chloro-3-methoxyphenyl)methyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal
• PubChem CID: 58726333
• Molecular Formula: C26H35ClN4O6
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.22
• IUPAC Name: 4-[(3S,6S,9S,12R)-3-[(4-chloro-3-methoxyphenyl)methyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCCC=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(Cl)c(OC)c2)NC1=O
• InChI: InChI=1S/C26H35ClN4O6/c1-4-26(2)25(36)29-19(14-16-10-11-17(27)21(15-16)37-3)24(35)31-12-7-9-20(31)23(34)28-18(22(33)30-26)8-5-6-13-32/h10-11,13,15,18-20H,4-9,12,14H2,1-3H3,(H,28,34)(H,29,36)(H,30,33)/t18-,19-,20+,26-/m0/s1
• InChIKey: NJIRHYVZBHDJKA-FDTRYVBHSA-N
• XLogP: 1.52
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-3-[(4-chloro-3-methoxyphenyl)methyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal?

The IUPAC name of 4-[(3S,6S,9S,12R)-3-[(4-chloro-3-methoxyphenyl)methyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal (CID 58726333) is 4-[(3S,6S,9S,12R)-3-[(4-chloro-3-methoxyphenyl)methyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal.

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

The canonical SMILES for 4-[(3S,6S,9S,12R)-3-[(4-chloro-3-methoxyphenyl)methyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal is CC[C@]1(C)NC(=O)[C@H](CCCC=O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(Cl)c(OC)c2)NC1=O.

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

The InChIKey is NJIRHYVZBHDJKA-FDTRYVBHSA-N. The full InChI is InChI=1S/C26H35ClN4O6/c1-4-26(2)25(36)29-19(14-16-10-11-17(27)21(15-16)37-3)24(35)31-12-7-9-20(31)23(34)28-18(22(33)30-26)8-5-6-13-32/h10-11,13,15,18-20H,4-9,12,14H2,1-3H3,(H,28,34)(H,29,36)(H,30,33)/t18-,19-,20+,26-/m0/s1.

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

4-[(3S,6S,9S,12R)-3-[(4-chloro-3-methoxyphenyl)methyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal has a molecular weight of 535.04 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,6S,9S,12R)-3-[(4-chloro-3-methoxyphenyl)methyl]-6-ethyl-6-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butanal is sourced from PubChem (CID 58726333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).