N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide

C42H62N6O6 — CID 160533641

About N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide

N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide (PubChem CID 160533641) has the molecular formula C42H62N6O6 and a molecular weight of 746.99 g/mol. Its IUPAC name is N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide.

Molecular Properties

• Compound Name: N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide
• PubChem CID: 160533641
• Molecular Formula: C42H62N6O6
• Molecular Weight: 746.99 g/mol
• Exact Mass: 746.47
• IUPAC Name: N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide
• SMILES: CCCCCCCCNCCCCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C42H62N6O6/c1-4-5-6-7-8-10-22-46-23-11-9-14-40(51)48(3)41-32-16-18-39(54-25-21-45)34(29-32)33-27-31(15-17-38(33)53-24-20-44)28-35(36(49)13-12-19-43)47-42(52)30(2)26-37(41)50/h15-18,27,29-30,35,41,46H,4-14,20-26,28,44-45H2,1-3H3,(H,47,52)/t30-,35+,41+/m1/s1
• InChIKey: QVWJCTWUNJKHND-ADDRMQSJSA-N
• XLogP: 5.16
• TPSA: 189.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.99
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide?

The IUPAC name of N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide (CID 160533641) is N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide.

What is the SMILES notation for N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide?

The canonical SMILES for N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide is CCCCCCCCNCCCCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide?

The InChIKey is QVWJCTWUNJKHND-ADDRMQSJSA-N. The full InChI is InChI=1S/C42H62N6O6/c1-4-5-6-7-8-10-22-46-23-11-9-14-40(51)48(3)41-32-16-18-39(54-25-21-45)34(29-32)33-27-31(15-17-38(33)53-24-20-44)28-35(36(49)13-12-19-43)47-42(52)30(2)26-37(41)50/h15-18,27,29-30,35,41,46H,4-14,20-26,28,44-45H2,1-3H3,(H,47,52)/t30-,35+,41+/m1/s1.

What are the key properties of N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide?

N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide has a molecular weight of 746.99 g/mol, XLogP of 5.16, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-5-(octylamino)pentanamide is sourced from PubChem (CID 160533641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).