(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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

C46H69N11O9 — CID 145310906

IUPAC(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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
SMILESCCCCCCCCCC(=O)NCCC(=O)NCC(=O)N[C@@H](CCN)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
InChIInChI=1S/C46H69N11O9/c1-4-5-6-7-8-9-10-11-39(58)51-22-17-40(59)53-29-41(60)55-35(16-18-47)46(64)57(3)42-32-13-15-38(66-25-21-50)34(28-32)33-26-31(12-14-37(33)65-24-20-49)27-36(44(62)52-23-19-48)56-43(61)30(2)54-45(42)63/h12-15,26,28,30,35-36,42H,4-11,16-18,20-25,27,29,47,49-50H2,1-3H3,(H,51,58)(H,52,62)(H,53,59)(H,54,63)(H,55,60)(H,56,61)/t30-,35-,36-,42-/m0/s1
InChIKeySRGCSEUFIMSQRF-BJZXTERBSA-N
MW920.13 g/mol
LogP0.31
Rot. Bonds26

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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 145310906) has the molecular formula C46H69N11O9 and a molecular weight of 920.13 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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 CID145310906
Molecular FormulaC46H69N11O9
Molecular Weight920.13 g/mol
Exact Mass919.53
IUPAC Name(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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
SMILESCCCCCCCCCC(=O)NCCC(=O)NCC(=O)N[C@@H](CCN)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
InChIInChI=1S/C46H69N11O9/c1-4-5-6-7-8-9-10-11-39(58)51-22-17-40(59)53-29-41(60)55-35(16-18-47)46(64)57(3)42-32-13-15-38(66-25-21-50)34(28-32)33-26-31(12-14-37(33)65-24-20-49)27-36(44(62)52-23-19-48)56-43(61)30(2)54-45(42)63/h12-15,26,28,30,35-36,42H,4-11,16-18,20-25,27,29,47,49-50H2,1-3H3,(H,51,58)(H,52,62)(H,53,59)(H,54,63)(H,55,60)(H,56,61)/t30-,35-,36-,42-/m0/s1
InChIKeySRGCSEUFIMSQRF-BJZXTERBSA-N
XLogP0.31
TPSA315.22 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.13
LogP ≤ 50.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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 145310906) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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 CCCCCCCCCC(=O)NCCC(=O)NCC(=O)N[C@@H](CCN)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.
What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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 SRGCSEUFIMSQRF-BJZXTERBSA-N. The full InChI is InChI=1S/C46H69N11O9/c1-4-5-6-7-8-9-10-11-39(58)51-22-17-40(59)53-29-41(60)55-35(16-18-47)46(64)57(3)42-32-13-15-38(66-25-21-50)34(28-32)33-26-31(12-14-37(33)65-24-20-49)27-36(44(62)52-23-19-48)56-43(61)30(2)54-45(42)63/h12-15,26,28,30,35-36,42H,4-11,16-18,20-25,27,29,47,49-50H2,1-3H3,(H,51,58)(H,52,62)(H,53,59)(H,54,63)(H,55,60)(H,56,61)/t30-,35-,36-,42-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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 920.13 g/mol, XLogP of 0.31, 26 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-[3-(decanoylamino)propanoylamino]acetyl]amino]butanoyl]-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 145310906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).