(8S,11S,14S)-14-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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

C33H44N8O8 — CID 163567209

IUPAC(8S,11S,14S)-14-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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
SMILESCC(=O)N[C@H](C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN)[C@@H](C)O
InChIInChI=1S/C33H44N8O8/c1-18-30(44)40-25(31(45)37-12-9-34)16-21-5-7-26(48-13-10-35)23(15-21)24-17-22(6-8-27(24)49-14-11-36)29(32(46)38-18)41(4)33(47)28(19(2)42)39-20(3)43/h5-8,15,17-19,25,28-29,42H,10-14,16,35-36H2,1-4H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t18-,19+,25-,28-,29-/m0/s1
InChIKeyFWFMAPLVXDEPFO-JTWKTHIYSA-N
MW680.76 g/mol
LogP-1.40
Rot. Bonds12

About (8S,11S,14S)-14-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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 163567209) has the molecular formula C33H44N8O8 and a molecular weight of 680.76 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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 CID163567209
Molecular FormulaC33H44N8O8
Molecular Weight680.76 g/mol
Exact Mass680.33
IUPAC Name(8S,11S,14S)-14-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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
SMILESCC(=O)N[C@H](C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN)[C@@H](C)O
InChIInChI=1S/C33H44N8O8/c1-18-30(44)40-25(31(45)37-12-9-34)16-21-5-7-26(48-13-10-35)23(15-21)24-17-22(6-8-27(24)49-14-11-36)29(32(46)38-18)41(4)33(47)28(19(2)42)39-20(3)43/h5-8,15,17-19,25,28-29,42H,10-14,16,35-36H2,1-4H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t18-,19+,25-,28-,29-/m0/s1
InChIKeyFWFMAPLVXDEPFO-JTWKTHIYSA-N
XLogP-1.40
TPSA251.23 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 5-1.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-14-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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 163567209) is (8S,11S,14S)-14-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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(=O)N[C@H](C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN)[C@@H](C)O.
What is the InChIKey of (8S,11S,14S)-14-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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 FWFMAPLVXDEPFO-JTWKTHIYSA-N. The full InChI is InChI=1S/C33H44N8O8/c1-18-30(44)40-25(31(45)37-12-9-34)16-21-5-7-26(48-13-10-35)23(15-21)24-17-22(6-8-27(24)49-14-11-36)29(32(46)38-18)41(4)33(47)28(19(2)42)39-20(3)43/h5-8,15,17-19,25,28-29,42H,10-14,16,35-36H2,1-4H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t18-,19+,25-,28-,29-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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 680.76 g/mol, XLogP of -1.40, 12 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,3R)-2-acetamido-3-hydroxybutanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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 163567209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).