9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C28H50N2O8 — CID 134507309

About 9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 134507309) has the molecular formula C28H50N2O8 and a molecular weight of 542.71 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 134507309
• Molecular Formula: C28H50N2O8
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.36
• IUPAC Name: 9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OCC1C2CCCCCCC21)C(C)C
• InChI: InChI=1S/C28H50N2O8/c1-21(2)27(22(3)31)30-26(32)10-12-34-14-16-36-18-19-37-17-15-35-13-11-29-28(33)38-20-25-23-8-6-4-5-7-9-24(23)25/h21,23-25,27H,4-20H2,1-3H3,(H,29,33)(H,30,32)/t23?,24?,25?,27-/m0/s1
• InChIKey: DWUQJZMKNJRGIW-ZXICVGLGSA-N
• XLogP: 3.12
• TPSA: 121.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of 9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 134507309) is 9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for 9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for 9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)OCC1C2CCCCCCC21)C(C)C.

What is the InChIKey of 9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is DWUQJZMKNJRGIW-ZXICVGLGSA-N. The full InChI is InChI=1S/C28H50N2O8/c1-21(2)27(22(3)31)30-26(32)10-12-34-14-16-36-18-19-37-17-15-35-13-11-29-28(33)38-20-25-23-8-6-4-5-7-9-24(23)25/h21,23-25,27H,4-20H2,1-3H3,(H,29,33)(H,30,32)/t23?,24?,25?,27-/m0/s1.

What are the key properties of 9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 542.71 g/mol, XLogP of 3.12, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bicyclo[6.1.0]nonanylmethyl N-[2-[2-[2-[2-[3-[[(3S)-2-methyl-4-oxopentan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 134507309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).