(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-cyclobutylphenyl)-4,6-dimethylpyrimidine-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

C48H59N11O7 — CID 156535265

IUPAC(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-cyclobutylphenyl)-4,6-dimethylpyrimidine-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
SMILESCc1nc(-c2ccc(C3CCC3)cc2)nc(C)c1C(=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/C48H59N11O7/c1-27-41(28(2)55-43(54-27)33-11-9-32(10-12-33)31-6-5-7-31)46(62)57-37(16-17-49)48(64)59(4)42-34-13-15-40(66-23-20-52)36(26-34)35-24-30(8-14-39(35)65-22-19-51)25-38(45(61)53-21-18-50)58-44(60)29(3)56-47(42)63/h8-15,24,26,29,31,37-38,42H,5-7,16-17,19-23,25,49,51-52H2,1-4H3,(H,53,61)(H,56,63)(H,57,62)(H,58,60)/t29-,37-,38-,42-/m0/s1
InChIKeyWDJLEBBEVVZTJG-YCPDQVQCSA-N
MW902.07 g/mol
LogP2.20
Rot. Bonds16

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-cyclobutylphenyl)-4,6-dimethylpyrimidine-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-cyclobutylphenyl)-4,6-dimethylpyrimidine-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 156535265) has the molecular formula C48H59N11O7 and a molecular weight of 902.07 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-cyclobutylphenyl)-4,6-dimethylpyrimidine-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-cyclobutylphenyl)-4,6-dimethylpyrimidine-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 CID156535265
Molecular FormulaC48H59N11O7
Molecular Weight902.07 g/mol
Exact Mass901.46
IUPAC Name(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-cyclobutylphenyl)-4,6-dimethylpyrimidine-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
SMILESCc1nc(-c2ccc(C3CCC3)cc2)nc(C)c1C(=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/C48H59N11O7/c1-27-41(28(2)55-43(54-27)33-11-9-32(10-12-33)31-6-5-7-31)46(62)57-37(16-17-49)48(64)59(4)42-34-13-15-40(66-23-20-52)36(26-34)35-24-30(8-14-39(35)65-22-19-51)25-38(45(61)53-21-18-50)58-44(60)29(3)56-47(42)63/h8-15,24,26,29,31,37-38,42H,5-7,16-17,19-23,25,49,51-52H2,1-4H3,(H,53,61)(H,56,63)(H,57,62)(H,58,60)/t29-,37-,38-,42-/m0/s1
InChIKeyWDJLEBBEVVZTJG-YCPDQVQCSA-N
XLogP2.20
TPSA282.80 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.07
LogP ≤ 52.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-cyclobutylphenyl)-4,6-dimethylpyrimidine-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-cyclobutylphenyl)-4,6-dimethylpyrimidine-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-cyclobutylphenyl)-4,6-dimethylpyrimidine-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 156535265) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-cyclobutylphenyl)-4,6-dimethylpyrimidine-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-cyclobutylphenyl)-4,6-dimethylpyrimidine-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-cyclobutylphenyl)-4,6-dimethylpyrimidine-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 Cc1nc(-c2ccc(C3CCC3)cc2)nc(C)c1C(=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-(4-cyclobutylphenyl)-4,6-dimethylpyrimidine-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 WDJLEBBEVVZTJG-YCPDQVQCSA-N. The full InChI is InChI=1S/C48H59N11O7/c1-27-41(28(2)55-43(54-27)33-11-9-32(10-12-33)31-6-5-7-31)46(62)57-37(16-17-49)48(64)59(4)42-34-13-15-40(66-23-20-52)36(26-34)35-24-30(8-14-39(35)65-22-19-51)25-38(45(61)53-21-18-50)58-44(60)29(3)56-47(42)63/h8-15,24,26,29,31,37-38,42H,5-7,16-17,19-23,25,49,51-52H2,1-4H3,(H,53,61)(H,56,63)(H,57,62)(H,58,60)/t29-,37-,38-,42-/m0/s1.
What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-cyclobutylphenyl)-4,6-dimethylpyrimidine-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-cyclobutylphenyl)-4,6-dimethylpyrimidine-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 902.07 g/mol, XLogP of 2.20, 16 rotatable bonds, 7 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-(4-cyclobutylphenyl)-4,6-dimethylpyrimidine-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 156535265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).