(3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide

C44H89N7O5 — CID 138534379

About (3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide

(3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide (PubChem CID 138534379) has the molecular formula C44H89N7O5 and a molecular weight of 796.24 g/mol. Its IUPAC name is (3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide
• PubChem CID: 138534379
• Molecular Formula: C44H89N7O5
• Molecular Weight: 796.24 g/mol
• Exact Mass: 795.69
• IUPAC Name: (3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide
• SMILES: COC(C)(C)CCOC(C)(C)CCNC(=O)C(CCCCNC(=O)C1NC(C)(C)[C@H]1CCCNC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C
• InChI: InChI=1S/C44H89N7O5/c1-39(2,3)47-28-20-18-24-34(50-41(7,8)9)37(53)49-33(36(52)46-30-25-43(12,13)56-31-26-42(10,11)55-16)23-17-19-27-45-38(54)35-32(44(14,15)51-35)22-21-29-48-40(4,5)6/h32-35,47-48,50-51H,17-31H2,1-16H3,(H,45,54)(H,46,52)(H,49,53)/t32-,33?,34?,35?/m0/s1
• InChIKey: WFYBCHIPIKTJHB-YZIBIVTLSA-N
• XLogP: 5.72
• TPSA: 153.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.24
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide?

The IUPAC name of (3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide (CID 138534379) is (3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide.

What is the SMILES notation for (3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide?

The canonical SMILES for (3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide is COC(C)(C)CCOC(C)(C)CCNC(=O)C(CCCCNC(=O)C1NC(C)(C)[C@H]1CCCNC(C)(C)C)NC(=O)C(CCCCNC(C)(C)C)NC(C)(C)C.

What is the InChIKey of (3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide?

The InChIKey is WFYBCHIPIKTJHB-YZIBIVTLSA-N. The full InChI is InChI=1S/C44H89N7O5/c1-39(2,3)47-28-20-18-24-34(50-41(7,8)9)37(53)49-33(36(52)46-30-25-43(12,13)56-31-26-42(10,11)55-16)23-17-19-27-45-38(54)35-32(44(14,15)51-35)22-21-29-48-40(4,5)6/h32-35,47-48,50-51H,17-31H2,1-16H3,(H,45,54)(H,46,52)(H,49,53)/t32-,33?,34?,35?/m0/s1.

What are the key properties of (3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide?

(3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide has a molecular weight of 796.24 g/mol, XLogP of 5.72, 27 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[5-[2,6-bis(tert-butylamino)hexanoylamino]-6-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-6-oxohexyl]-3-[3-(tert-butylamino)propyl]-4,4-dimethylazetidine-2-carboxamide is sourced from PubChem (CID 138534379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).