[2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate

C72H86N14O8 — CID 157241991

About [2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate

[2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate (PubChem CID 157241991) has the molecular formula C72H86N14O8 and a molecular weight of 1275.57 g/mol. Its IUPAC name is [2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: [2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate
• PubChem CID: 157241991
• Molecular Formula: C72H86N14O8
• Molecular Weight: 1275.57 g/mol
• Exact Mass: 1274.68
• IUPAC Name: [2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate
• SMILES: CCCCC(=O)N1Cc2ccccc2-c2c(nnn2-c2ccccc2COC(=O)NCCCC[C@H](NC)C(=O)NC)-c2ccccc21.CCCCC(=O)N1Cc2ccccc2-c2nnn(-c3ccccc3COC(=O)NCCCC[C@H](NC)C(=O)NC)c2-c2ccccc21
• InChI: InChI=1S/2C36H43N7O4/c1-4-5-21-32(44)42-23-25-14-6-8-16-27(25)34-33(28-17-9-11-20-31(28)42)40-41-43(34)30-19-10-7-15-26(30)24-47-36(46)39-22-13-12-18-29(37-2)35(45)38-3;1-4-5-21-32(44)42-23-25-14-6-8-16-27(25)33-34(28-17-9-11-20-31(28)42)43(41-40-33)30-19-10-7-15-26(30)24-47-36(46)39-22-13-12-18-29(37-2)35(45)38-3/h2*6-11,14-17,19-20,29,37H,4-5,12-13,18,21-24H2,1-3H3,(H,38,45)(H,39,46)/t2*29-/m00/s1
• InChIKey: AVIAMYZMAORXTE-ODQGAYCRSA-N
• XLogP: 10.74
• TPSA: 260.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1275.57
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate?

The IUPAC name of [2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate (CID 157241991) is [2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate.

What is the SMILES notation for [2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate?

The canonical SMILES for [2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate is CCCCC(=O)N1Cc2ccccc2-c2c(nnn2-c2ccccc2COC(=O)NCCCC[C@H](NC)C(=O)NC)-c2ccccc21.CCCCC(=O)N1Cc2ccccc2-c2nnn(-c3ccccc3COC(=O)NCCCC[C@H](NC)C(=O)NC)c2-c2ccccc21.

What is the InChIKey of [2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate?

The InChIKey is AVIAMYZMAORXTE-ODQGAYCRSA-N. The full InChI is InChI=1S/2C36H43N7O4/c1-4-5-21-32(44)42-23-25-14-6-8-16-27(25)34-33(28-17-9-11-20-31(28)42)40-41-43(34)30-19-10-7-15-26(30)24-47-36(46)39-22-13-12-18-29(37-2)35(45)38-3;1-4-5-21-32(44)42-23-25-14-6-8-16-27(25)33-34(28-17-9-11-20-31(28)42)43(41-40-33)30-19-10-7-15-26(30)24-47-36(46)39-22-13-12-18-29(37-2)35(45)38-3/h2*6-11,14-17,19-20,29,37H,4-5,12-13,18,21-24H2,1-3H3,(H,38,45)(H,39,46)/t2*29-/m00/s1.

What are the key properties of [2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate?

[2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate has a molecular weight of 1275.57 g/mol, XLogP of 10.74, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(13-pentanoyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate;[2-(13-pentanoyl-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)phenyl]methyl N-[(5S)-5,6-bis(methylamino)-6-oxohexyl]carbamate is sourced from PubChem (CID 157241991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).