(11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C37H43N13O5 — CID 146436106

IUPAC(11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCn1nc(C)c(CCN(C)CCn2nc(C)cc2C(=O)Nc2nc3cc(C(N)=O)ccc3n2C)c1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](C)CO3
InChIInChI=1S/C37H43N13O5/c1-7-48-30(35(54)43-37-41-26-16-23(33(39)52)17-29-31(26)50(37)20(3)18-55-29)24(21(4)45-48)10-11-46(5)12-13-49-28(14-19(2)44-49)34(53)42-36-40-25-15-22(32(38)51)8-9-27(25)47(36)6/h8-9,14-17,20H,7,10-13,18H2,1-6H3,(H2,38,51)(H2,39,52)(H,40,42,53)(H,41,43,54)/t20-/m0/s1
InChIKeyGAKLHYWBEXXGNR-FQEVSTJZSA-N
MW749.84 g/mol
LogP2.78
Rot. Bonds13

About (11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 146436106) has the molecular formula C37H43N13O5 and a molecular weight of 749.84 g/mol. Its IUPAC name is (11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name(11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
PubChem CID146436106
Molecular FormulaC37H43N13O5
Molecular Weight749.84 g/mol
Exact Mass749.35
IUPAC Name(11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCn1nc(C)c(CCN(C)CCn2nc(C)cc2C(=O)Nc2nc3cc(C(N)=O)ccc3n2C)c1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](C)CO3
InChIInChI=1S/C37H43N13O5/c1-7-48-30(35(54)43-37-41-26-16-23(33(39)52)17-29-31(26)50(37)20(3)18-55-29)24(21(4)45-48)10-11-46(5)12-13-49-28(14-19(2)44-49)34(53)42-36-40-25-15-22(32(38)51)8-9-27(25)47(36)6/h8-9,14-17,20H,7,10-13,18H2,1-6H3,(H2,38,51)(H2,39,52)(H,40,42,53)(H,41,43,54)/t20-/m0/s1
InChIKeyGAKLHYWBEXXGNR-FQEVSTJZSA-N
XLogP2.78
TPSA228.13 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.84
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The IUPAC name of (11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 146436106) is (11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.
What is the SMILES notation for (11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The canonical SMILES for (11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)c(CCN(C)CCn2nc(C)cc2C(=O)Nc2nc3cc(C(N)=O)ccc3n2C)c1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](C)CO3.
What is the InChIKey of (11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The InChIKey is GAKLHYWBEXXGNR-FQEVSTJZSA-N. The full InChI is InChI=1S/C37H43N13O5/c1-7-48-30(35(54)43-37-41-26-16-23(33(39)52)17-29-31(26)50(37)20(3)18-55-29)24(21(4)45-48)10-11-46(5)12-13-49-28(14-19(2)44-49)34(53)42-36-40-25-15-22(32(38)51)8-9-27(25)47(36)6/h8-9,14-17,20H,7,10-13,18H2,1-6H3,(H2,38,51)(H2,39,52)(H,40,42,53)(H,41,43,54)/t20-/m0/s1.
What are the key properties of (11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
(11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 749.84 g/mol, XLogP of 2.78, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146436106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).