(2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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]-2-(2-aminoethyl)-N-methyl-4-oxotetradecanamide

About (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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]-2-(2-aminoethyl)-N-methyl-4-oxotetradecanamide

(2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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]-2-(2-aminoethyl)-N-methyl-4-oxotetradecanamide (PubChem CID 158838898) has the molecular formula C43H65N5O7 and a molecular weight of 764.02 g/mol. Its IUPAC name is (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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]-2-(2-aminoethyl)-N-methyl-4-oxotetradecanamide.

Molecular Properties

Compound Name	(2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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]-2-(2-aminoethyl)-N-methyl-4-oxotetradecanamide
PubChem CID	158838898
Molecular Formula	C43H65N5O7
Molecular Weight	764.02 g/mol
Exact Mass	763.49
IUPAC Name	(2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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]-2-(2-aminoethyl)-N-methyl-4-oxotetradecanamide
SMILES	CCCCCCCCCCC(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(C)=O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
InChI	InChI=1S/C43H65N5O7/c1-5-6-7-8-9-10-11-12-13-34(50)27-33(18-19-44)43(53)48(4)41-32-15-17-40(55-23-21-46)36(28-32)35-25-31(14-16-39(35)54-22-20-45)26-37(30(3)49)47-42(52)29(2)24-38(41)51/h14-17,25,28-29,33,37,41H,5-13,18-24,26-27,44-46H2,1-4H3,(H,47,52)/t29-,33-,37+,41+/m1/s1
InChIKey	LBOUJZXWYGFXTN-KOAKHPDLSA-N
XLogP	5.21
TPSA	197.14 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	22
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.02
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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]-2-(2-aminoethyl)-N-methyl-4-oxotetradecanamide?

The IUPAC name of (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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]-2-(2-aminoethyl)-N-methyl-4-oxotetradecanamide (CID 158838898) is (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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]-2-(2-aminoethyl)-N-methyl-4-oxotetradecanamide.

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

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

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

The InChIKey is LBOUJZXWYGFXTN-KOAKHPDLSA-N. The full InChI is InChI=1S/C43H65N5O7/c1-5-6-7-8-9-10-11-12-13-34(50)27-33(18-19-44)43(53)48(4)41-32-15-17-40(55-23-21-46)36(28-32)35-25-31(14-16-39(35)54-22-20-45)26-37(30(3)49)47-42(52)29(2)24-38(41)51/h14-17,25,28-29,33,37,41H,5-13,18-24,26-27,44-46H2,1-4H3,(H,47,52)/t29-,33-,37+,41+/m1/s1.

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

(2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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]-2-(2-aminoethyl)-N-methyl-4-oxotetradecanamide has a molecular weight of 764.02 g/mol, XLogP of 5.21, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(8S,11R,14S)-8-acetyl-3,18-bis(2-aminoethoxy)-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]-2-(2-aminoethyl)-N-methyl-4-oxotetradecanamide is sourced from PubChem (CID 158838898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).