(8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide

C34H46N8O8 — CID 145310715

About (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide

(8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide (PubChem CID 145310715) has the molecular formula C34H46N8O8 and a molecular weight of 694.79 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide
• PubChem CID: 145310715
• Molecular Formula: C34H46N8O8
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.34
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide
• SMILES: CC[C@@H](C#N)NC(=O)[C@@H]1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C)C(=O)N1
• InChI: InChI=1S/C34H46N8O8/c1-5-23(17-37)40-32(46)26-15-21-6-8-28(49-12-10-35)24(14-21)25-16-22(7-9-29(25)50-13-11-36)30(33(47)38-19(2)31(45)41-26)42(4)34(48)27(18-43)39-20(3)44/h6-9,14,16,19,23,26-27,30,43H,5,10-13,15,18,35-36H2,1-4H3,(H,38,47)(H,39,44)(H,40,46)(H,41,45)/t19-,23-,26-,27-,30-/m0/s1
• InChIKey: IOFGVDJVSFLVLM-OGJNZSGNSA-N
• XLogP: -1.01
• TPSA: 251.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	-1.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide?

The IUPAC name of (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide (CID 145310715) is (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide.

What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide?

The canonical SMILES for (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide is CC[C@@H](C#N)NC(=O)[C@@H]1Cc2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)[C@H](N(C)C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C)C(=O)N1.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide?

The InChIKey is IOFGVDJVSFLVLM-OGJNZSGNSA-N. The full InChI is InChI=1S/C34H46N8O8/c1-5-23(17-37)40-32(46)26-15-21-6-8-28(49-12-10-35)24(14-21)25-16-22(7-9-29(25)50-13-11-36)30(33(47)38-19(2)31(45)41-26)42(4)34(48)27(18-43)39-20(3)44/h6-9,14,16,19,23,26-27,30,43H,5,10-13,15,18,35-36H2,1-4H3,(H,38,47)(H,39,44)(H,40,46)(H,41,45)/t19-,23-,26-,27-,30-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide?

(8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide has a molecular weight of 694.79 g/mol, XLogP of -1.01, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-[(1S)-1-cyanopropyl]-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-carboxamide is sourced from PubChem (CID 145310715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).