3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide

C24H30N4O2S — CID 91337638

IUPAC3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide
SMILESCCc1cn2c3c(c(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)ccc13)N(C)SC2
InChIInChI=1S/C24H30N4O2S/c1-4-17-14-28-15-31-27(3)22-19(11-10-18(17)23(22)28)24(30)26-20(21(29)13-25-2)12-16-8-6-5-7-9-16/h5-11,14,20-21,25,29H,4,12-13,15H2,1-3H3,(H,26,30)/t20-,21+/m0/s1
InChIKeyWQXCNZVYYQIFBM-LEWJYISDSA-N
MW438.60 g/mol
LogP3.18
Rot. Bonds8

About 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide

3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide (PubChem CID 91337638) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide
PubChem CID91337638
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide
SMILESCCc1cn2c3c(c(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)ccc13)N(C)SC2
InChIInChI=1S/C24H30N4O2S/c1-4-17-14-28-15-31-27(3)22-19(11-10-18(17)23(22)28)24(30)26-20(21(29)13-25-2)12-16-8-6-5-7-9-16/h5-11,14,20-21,25,29H,4,12-13,15H2,1-3H3,(H,26,30)/t20-,21+/m0/s1
InChIKeyWQXCNZVYYQIFBM-LEWJYISDSA-N
XLogP3.18
TPSA69.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 91385041
3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 90950492
N-[(2S,3R)-4-(2,6-dimethylheptan-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 91106450
ethane;[3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]carbamothioic S-acid
CID 143203127
3-ethyl-N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11284421
N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11203432
3-ethyl-N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylamino)-1-phenylbutan-2-yl]-9,11,11-trimethyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 91327321
3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-ynylamino)butan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 11168125
N-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide;formic acid
CID 11203893
3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-9,11-dimethyl-10-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 91132737
3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(6-methyl-2-pyridinyl)methylamino]-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 58727390
[(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-methylazanium formate
CID 44576773

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide?
The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide (CID 91337638) is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide?
The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide is CCc1cn2c3c(c(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC)ccc13)N(C)SC2.
What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide?
The InChIKey is WQXCNZVYYQIFBM-LEWJYISDSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-4-17-14-28-15-31-27(3)22-19(11-10-18(17)23(22)28)24(30)26-20(21(29)13-25-2)12-16-8-6-5-7-9-16/h5-11,14,20-21,25,29H,4,12-13,15H2,1-3H3,(H,26,30)/t20-,21+/m0/s1.
What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide?
3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide has a molecular weight of 438.60 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]-9-methyl-10-thia-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-7-carboxamide is sourced from PubChem (CID 91337638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).