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

C43H55N5O9S — CID 157149511

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

(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-ethenylsulfonylacetyl)-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide (PubChem CID 157149511) has the molecular formula C43H55N5O9S and a molecular weight of 818.01 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-ethenylsulfonylacetyl)-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-ethenylsulfonylacetyl)-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide
• PubChem CID: 157149511
• Molecular Formula: C43H55N5O9S
• Molecular Weight: 818.01 g/mol
• Exact Mass: 817.37
• IUPAC Name: (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-ethenylsulfonylacetyl)-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide
• SMILES: C=CS(=O)(=O)CC(=O)[C@@H]1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CCN)CC(=O)c2ccc(C)cc2C)C(=O)C[C@@H](C)C(=O)N1
• InChI: InChI=1S/C43H55N5O9S/c1-6-58(54,55)25-38(51)35-22-29-8-11-39(56-17-15-45)33(21-29)34-23-30(9-12-40(34)57-18-16-46)41(37(50)20-28(4)42(52)47-35)48(5)43(53)31(13-14-44)24-36(49)32-10-7-26(2)19-27(32)3/h6-12,19,21,23,28,31,35,41H,1,13-18,20,22,24-25,44-46H2,2-5H3,(H,47,52)/t28-,31-,35+,41+/m1/s1
• InChIKey: BHWGUVVECKGWRR-RIHFCPHASA-N
• XLogP: 3.15
• TPSA: 231.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.01
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-ethenylsulfonylacetyl)-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide (CID 157149511) is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-ethenylsulfonylacetyl)-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide.

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

The canonical SMILES for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-ethenylsulfonylacetyl)-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide is C=CS(=O)(=O)CC(=O)[C@@H]1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CCN)CC(=O)c2ccc(C)cc2C)C(=O)C[C@@H](C)C(=O)N1.

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

The InChIKey is BHWGUVVECKGWRR-RIHFCPHASA-N. The full InChI is InChI=1S/C43H55N5O9S/c1-6-58(54,55)25-38(51)35-22-29-8-11-39(56-17-15-45)33(21-29)34-23-30(9-12-40(34)57-18-16-46)41(37(50)20-28(4)42(52)47-35)48(5)43(53)31(13-14-44)24-36(49)32-10-7-26(2)19-27(32)3/h6-12,19,21,23,28,31,35,41H,1,13-18,20,22,24-25,44-46H2,2-5H3,(H,47,52)/t28-,31-,35+,41+/m1/s1.

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

(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-ethenylsulfonylacetyl)-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide has a molecular weight of 818.01 g/mol, XLogP of 3.15, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-8-(2-ethenylsulfonylacetyl)-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]-4-(2,4-dimethylphenyl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 157149511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).