benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate

C36H54N6O6 — CID 101092540

About benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate

benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate (PubChem CID 101092540) has the molecular formula C36H54N6O6 and a molecular weight of 666.86 g/mol. Its IUPAC name is benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate
• PubChem CID: 101092540
• Molecular Formula: C36H54N6O6
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.41
• IUPAC Name: benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate
• SMILES: CCCNCCCNC(=O)[C@H](C/C=C/C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCNCCC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C36H54N6O6/c1-3-21-37-23-13-25-39-33(43)31(41-35(45)47-27-29-15-7-5-8-16-29)19-11-12-20-32(34(44)40-26-14-24-38-22-4-2)42-36(46)48-28-30-17-9-6-10-18-30/h5-12,15-18,31-32,37-38H,3-4,13-14,19-28H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)/b12-11+/t31-,32-/m0/s1
• InChIKey: GIGDLABUGIASFS-JIKQTTLESA-N
• XLogP: 3.92
• TPSA: 158.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate?

The IUPAC name of benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate (CID 101092540) is benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate?

The canonical SMILES for benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate is CCCNCCCNC(=O)[C@H](C/C=C/C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCNCCC)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate?

The InChIKey is GIGDLABUGIASFS-JIKQTTLESA-N. The full InChI is InChI=1S/C36H54N6O6/c1-3-21-37-23-13-25-39-33(43)31(41-35(45)47-27-29-15-7-5-8-16-29)19-11-12-20-32(34(44)40-26-14-24-38-22-4-2)42-36(46)48-28-30-17-9-6-10-18-30/h5-12,15-18,31-32,37-38H,3-4,13-14,19-28H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)/b12-11+/t31-,32-/m0/s1.

What are the key properties of benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate?

benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate has a molecular weight of 666.86 g/mol, XLogP of 3.92, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(E,2S,7S)-1,8-dioxo-7-(phenylmethoxycarbonylamino)-1,8-bis[3-(propylamino)propylamino]oct-4-en-2-yl]carbamate is sourced from PubChem (CID 101092540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).