(8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C36H51N7O8S — CID 126732096

About (8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

(8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 126732096) has the molecular formula C36H51N7O8S and a molecular weight of 741.91 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 126732096
• Molecular Formula: C36H51N7O8S
• Molecular Weight: 741.91 g/mol
• Exact Mass: 741.35
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CSCC[C@H](NC(C)=O)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(C)=O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C36H51N7O8S/c1-20(22(3)44)39-34(47)29-18-24-7-9-30(50-14-12-37)26(17-24)27-19-25(8-10-31(27)51-15-13-38)32(35(48)40-21(2)33(46)42-29)43(5)36(49)28(11-16-52-6)41-23(4)45/h7-10,17,19-21,28-29,32H,11-16,18,37-38H2,1-6H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t20-,21-,28-,29-,32-/m0/s1
• InChIKey: YNJNBVJNVYPOSK-BWRSDZCVSA-N
• XLogP: 0.43
• TPSA: 224.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.91
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of (8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 126732096) is (8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for (8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CSCC[C@H](NC(C)=O)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(C)=O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is YNJNBVJNVYPOSK-BWRSDZCVSA-N. The full InChI is InChI=1S/C36H51N7O8S/c1-20(22(3)44)39-34(47)29-18-24-7-9-30(50-14-12-37)26(17-24)27-19-25(8-10-31(27)51-15-13-38)32(35(48)40-21(2)33(46)42-29)43(5)36(49)28(11-16-52-6)41-23(4)45/h7-10,17,19-21,28-29,32H,11-16,18,37-38H2,1-6H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t20-,21-,28-,29-,32-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

(8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 741.91 g/mol, XLogP of 0.43, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-[(2S)-3-oxobutan-2-yl]-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 126732096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).