(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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

C48H61N11O8 — CID 156535057

IUPAC(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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
SMILESCCCCOc1ccc(-c2ncc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)c(C)c1
InChIInChI=1S/C48H61N11O8/c1-6-7-20-65-33-10-11-34(28(2)23-33)43-54-27-37(29(3)55-43)45(61)57-38(14-15-49)48(64)59(5)42-32-9-13-41(67-22-18-52)36(26-32)35-24-31(8-12-40(35)66-21-17-51)25-39(46(62)53-19-16-50)58-44(60)30(4)56-47(42)63/h8-13,23-24,26-27,30,38-39,42H,6-7,14-15,17-22,25,49,51-52H2,1-5H3,(H,53,62)(H,56,63)(H,57,61)(H,58,60)/t30-,38-,39-,42-/m0/s1
InChIKeyVWCZWPDGTRALRF-FEQREZSMSA-N
MW920.08 g/mol
LogP2.11
Rot. Bonds19

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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 156535057) has the molecular formula C48H61N11O8 and a molecular weight of 920.08 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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 CID156535057
Molecular FormulaC48H61N11O8
Molecular Weight920.08 g/mol
Exact Mass919.47
IUPAC Name(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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
SMILESCCCCOc1ccc(-c2ncc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)c(C)c1
InChIInChI=1S/C48H61N11O8/c1-6-7-20-65-33-10-11-34(28(2)23-33)43-54-27-37(29(3)55-43)45(61)57-38(14-15-49)48(64)59(5)42-32-9-13-41(67-22-18-52)36(26-32)35-24-31(8-12-40(35)66-21-17-51)25-39(46(62)53-19-16-50)58-44(60)30(4)56-47(42)63/h8-13,23-24,26-27,30,38-39,42H,6-7,14-15,17-22,25,49,51-52H2,1-5H3,(H,53,62)(H,56,63)(H,57,61)(H,58,60)/t30-,38-,39-,42-/m0/s1
InChIKeyVWCZWPDGTRALRF-FEQREZSMSA-N
XLogP2.11
TPSA292.03 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.08
LogP ≤ 52.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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 156535057) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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 CCCCOc1ccc(-c2ncc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)c(C)c1.
What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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 VWCZWPDGTRALRF-FEQREZSMSA-N. The full InChI is InChI=1S/C48H61N11O8/c1-6-7-20-65-33-10-11-34(28(2)23-33)43-54-27-37(29(3)55-43)45(61)57-38(14-15-49)48(64)59(5)42-32-9-13-41(67-22-18-52)36(26-32)35-24-31(8-12-40(35)66-21-17-51)25-39(46(62)53-19-16-50)58-44(60)30(4)56-47(42)63/h8-13,23-24,26-27,30,38-39,42H,6-7,14-15,17-22,25,49,51-52H2,1-5H3,(H,53,62)(H,56,63)(H,57,61)(H,58,60)/t30-,38-,39-,42-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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 920.08 g/mol, XLogP of 2.11, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butoxy-2-methylphenyl)-4-methylpyrimidine-5-carbonyl]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 156535057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).