(8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C47H59N9O8 — CID 169080549

About (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 169080549) has the molecular formula C47H59N9O8 and a molecular weight of 878.04 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 169080549
• Molecular Formula: C47H59N9O8
• Molecular Weight: 878.04 g/mol
• Exact Mass: 877.45
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: Cc1nc(-c2ccc3c(c2)CCC3(C)C)nc(C)c1C(=O)NC(CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C47H59N9O8/c1-25-39(26(2)52-41(51-25)31-8-10-34-29(23-31)13-15-47(34,4)5)43(58)54-35(14-16-48)45(60)56(6)40-30-9-12-38(64-20-18-50)33(24-30)32-21-28(7-11-37(32)63-19-17-49)22-36(46(61)62)55-42(57)27(3)53-44(40)59/h7-12,21,23-24,27,35-36,40H,13-20,22,48-50H2,1-6H3,(H,53,59)(H,54,58)(H,55,57)(H,61,62)/t27-,35?,36-,40-/m0/s1
• InChIKey: PHTWVXUAQDLQIP-MQFAKCNGSA-N
• XLogP: 2.60
• TPSA: 267.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.04
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 169080549) is (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is Cc1nc(-c2ccc3c(c2)CCC3(C)C)nc(C)c1C(=O)NC(CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is PHTWVXUAQDLQIP-MQFAKCNGSA-N. The full InChI is InChI=1S/C47H59N9O8/c1-25-39(26(2)52-41(51-25)31-8-10-34-29(23-31)13-15-47(34,4)5)43(58)54-35(14-16-48)45(60)56(6)40-30-9-12-38(64-20-18-50)33(24-30)32-21-28(7-11-37(32)63-19-17-49)22-36(46(61)62)55-42(57)27(3)53-44(40)59/h7-12,21,23-24,27,35-36,40H,13-20,22,48-50H2,1-6H3,(H,53,59)(H,54,58)(H,55,57)(H,61,62)/t27-,35?,36-,40-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

(8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 878.04 g/mol, XLogP of 2.60, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[4-amino-2-[[2-(1,1-dimethyl-2,3-dihydroinden-5-yl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 169080549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).