N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide

C42H63N5O7 — CID 158973304

About N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide

N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide (PubChem CID 158973304) has the molecular formula C42H63N5O7 and a molecular weight of 749.99 g/mol. Its IUPAC name is N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide.

Molecular Properties

• Compound Name: N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide
• PubChem CID: 158973304
• Molecular Formula: C42H63N5O7
• Molecular Weight: 749.99 g/mol
• Exact Mass: 749.47
• IUPAC Name: N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide
• SMILES: CCCCCCCCNCCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](C)C(C)=O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C42H63N5O7/c1-6-7-8-9-10-11-19-45-20-16-40(51)47(5)41-32-13-15-39(54-22-18-44)34(27-32)33-25-31(12-14-38(33)53-21-17-43)26-35(36(49)23-28(2)30(4)48)46-42(52)29(3)24-37(41)50/h12-15,25,27-29,35,41,45H,6-11,16-24,26,43-44H2,1-5H3,(H,46,52)/t28-,29-,35+,41+/m1/s1
• InChIKey: CVHYTRWHPOWZJC-XTKZGUNHSA-N
• XLogP: 4.69
• TPSA: 183.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.99
LogP ≤ 5	4.69
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)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide?

The IUPAC name of N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide (CID 158973304) is N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide.

What is the SMILES notation for N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide?

The canonical SMILES for N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide is CCCCCCCCNCCC(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)C[C@@H](C)C(C)=O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide?

The InChIKey is CVHYTRWHPOWZJC-XTKZGUNHSA-N. The full InChI is InChI=1S/C42H63N5O7/c1-6-7-8-9-10-11-19-45-20-16-40(51)47(5)41-32-13-15-39(54-22-18-44)34(27-32)33-25-31(12-14-38(33)53-21-17-43)26-35(36(49)23-28(2)30(4)48)46-42(52)29(3)24-37(41)50/h12-15,25,27-29,35,41,45H,6-11,16-24,26,43-44H2,1-5H3,(H,46,52)/t28-,29-,35+,41+/m1/s1.

What are the key properties of N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide?

N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide has a molecular weight of 749.99 g/mol, XLogP of 4.69, 21 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)-11-methyl-8-[(3R)-3-methyl-4-oxopentanoyl]-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-3-(octylamino)propanamide is sourced from PubChem (CID 158973304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).