N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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

C30H39ClN4O5S — CID 142954835

IUPACN-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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
SMILESCCc1cn2c3c(cc(C(=O)NC(C(O)CNC4CCOCC4)C(C)c4cccc(Cl)c4)cc13)N(C)S(=O)(=O)CC2
InChIInChI=1S/C30H39ClN4O5S/c1-4-20-18-35-10-13-41(38,39)34(3)26-16-22(15-25(20)29(26)35)30(37)33-28(19(2)21-6-5-7-23(31)14-21)27(36)17-32-24-8-11-40-12-9-24/h5-7,14-16,18-19,24,27-28,32,36H,4,8-13,17H2,1-3H3,(H,33,37)
InChIKeyFQPQIGZMUJFSHA-UHFFFAOYSA-N
MW603.19 g/mol
LogP3.67
Rot. Bonds9

About N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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

N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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 (PubChem CID 142954835) has the molecular formula C30H39ClN4O5S and a molecular weight of 603.19 g/mol. Its IUPAC name is N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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.

Molecular Properties

Compound NameN-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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
PubChem CID142954835
Molecular FormulaC30H39ClN4O5S
Molecular Weight603.19 g/mol
Exact Mass602.23
IUPAC NameN-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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
SMILESCCc1cn2c3c(cc(C(=O)NC(C(O)CNC4CCOCC4)C(C)c4cccc(Cl)c4)cc13)N(C)S(=O)(=O)CC2
InChIInChI=1S/C30H39ClN4O5S/c1-4-20-18-35-10-13-41(38,39)34(3)26-16-22(15-25(20)29(26)35)30(37)33-28(19(2)21-6-5-7-23(31)14-21)27(36)17-32-24-8-11-40-12-9-24/h5-7,14-16,18-19,24,27-28,32,36H,4,8-13,17H2,1-3H3,(H,33,37)
InChIKeyFQPQIGZMUJFSHA-UHFFFAOYSA-N
XLogP3.67
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.19
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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?
The IUPAC name of N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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 (CID 142954835) is N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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.
What is the SMILES notation for N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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?
The canonical SMILES for N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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 is CCc1cn2c3c(cc(C(=O)NC(C(O)CNC4CCOCC4)C(C)c4cccc(Cl)c4)cc13)N(C)S(=O)(=O)CC2.
What is the InChIKey of N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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?
The InChIKey is FQPQIGZMUJFSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN4O5S/c1-4-20-18-35-10-13-41(38,39)34(3)26-16-22(15-25(20)29(26)35)30(37)33-28(19(2)21-6-5-7-23(31)14-21)27(36)17-32-24-8-11-40-12-9-24/h5-7,14-16,18-19,24,27-28,32,36H,4,8-13,17H2,1-3H3,(H,33,37).
What are the key properties of N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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?
N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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 has a molecular weight of 603.19 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(3-chlorophenyl)-2-hydroxy-1-(oxan-4-ylamino)pentan-3-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 is sourced from PubChem (CID 142954835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).