tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate

C51H80N8O8 — CID 175619884

About tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate

tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate (PubChem CID 175619884) has the molecular formula C51H80N8O8 and a molecular weight of 933.25 g/mol. Its IUPAC name is tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate
• PubChem CID: 175619884
• Molecular Formula: C51H80N8O8
• Molecular Weight: 933.25 g/mol
• Exact Mass: 932.61
• IUPAC Name: tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate
• SMILES: COC(C)(C)CCOC(C)(C)CCNC(=O)C(C)(N)CC(C)(C)C(=O)N1Cc2ccccc2-c2c(nnn2CCOC(=O)NCCCCC(NC(C)(C)C)C(=O)OC(C)(C)C)-c2ccccc21
• InChI: InChI=1S/C51H80N8O8/c1-46(2,3)55-38(42(60)67-47(4,5)6)24-19-20-28-54-45(63)65-32-30-59-41-36-22-16-15-21-35(36)33-58(39-25-18-17-23-37(39)40(41)56-57-59)44(62)48(7,8)34-51(13,52)43(61)53-29-26-50(11,12)66-31-27-49(9,10)64-14/h15-18,21-23,25,38,55H,19-20,24,26-34,52H2,1-14H3,(H,53,61)(H,54,63)
• InChIKey: YLXBZUBSWYSFOP-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 201.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.25
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate?

The IUPAC name of tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate (CID 175619884) is tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate.

What is the SMILES notation for tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate?

The canonical SMILES for tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate is COC(C)(C)CCOC(C)(C)CCNC(=O)C(C)(N)CC(C)(C)C(=O)N1Cc2ccccc2-c2c(nnn2CCOC(=O)NCCCCC(NC(C)(C)C)C(=O)OC(C)(C)C)-c2ccccc21.

What is the InChIKey of tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate?

The InChIKey is YLXBZUBSWYSFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H80N8O8/c1-46(2,3)55-38(42(60)67-47(4,5)6)24-19-20-28-54-45(63)65-32-30-59-41-36-22-16-15-21-35(36)33-58(39-25-18-17-23-37(39)40(41)56-57-59)44(62)48(7,8)34-51(13,52)43(61)53-29-26-50(11,12)66-31-27-49(9,10)64-14/h15-18,21-23,25,38,55H,19-20,24,26-34,52H2,1-14H3,(H,53,61)(H,54,63).

What are the key properties of tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate?

tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate has a molecular weight of 933.25 g/mol, XLogP of 7.70, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-[13-[4-amino-5-[[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]amino]-2,2,4-trimethyl-5-oxopentanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxycarbonylamino]-2-(tert-butylamino)hexanoate is sourced from PubChem (CID 175619884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).