N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

C31H42N4O4S — CID 11387923

IUPACN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
SMILESCCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)CC2
InChIInChI=1S/C31H42N4O4S/c1-3-10-23-21-35-15-16-40(38,39)34(2)28-19-24(18-26(23)30(28)35)31(37)33-27(17-22-11-6-4-7-12-22)29(36)20-32-25-13-8-5-9-14-25/h4,6-7,11-12,18-19,21,25,27,29,32,36H,3,5,8-10,13-17,20H2,1-2H3,(H,33,37)/t27-,29+/m0/s1
InChIKeySXGYJWCJYRBHTI-LMSSTIIKSA-N
MW566.77 g/mol
LogP4.00
Rot. Bonds10

About N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (PubChem CID 11387923) has the molecular formula C31H42N4O4S and a molecular weight of 566.77 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
PubChem CID11387923
Molecular FormulaC31H42N4O4S
Molecular Weight566.77 g/mol
Exact Mass566.29
IUPAC NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
SMILESCCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)CC2
InChIInChI=1S/C31H42N4O4S/c1-3-10-23-21-35-15-16-40(38,39)34(2)28-19-24(18-26(23)30(28)35)31(37)33-27(17-22-11-6-4-7-12-22)29(36)20-32-25-13-8-5-9-14-25/h4,6-7,11-12,18-19,21,25,27,29,32,36H,3,5,8-10,13-17,20H2,1-2H3,(H,33,37)/t27-,29+/m0/s1
InChIKeySXGYJWCJYRBHTI-LMSSTIIKSA-N
XLogP4.00
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.77
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-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-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (CID 11387923) is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-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-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The canonical SMILES for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is CCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNC4CCCCC4)cc13)N(C)S(=O)(=O)CC2.
What is the InChIKey of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
The InChIKey is SXGYJWCJYRBHTI-LMSSTIIKSA-N. The full InChI is InChI=1S/C31H42N4O4S/c1-3-10-23-21-35-15-16-40(38,39)34(2)28-19-24(18-26(23)30(28)35)31(37)33-27(17-22-11-6-4-7-12-22)29(36)20-32-25-13-8-5-9-14-25/h4,6-7,11-12,18-19,21,25,27,29,32,36H,3,5,8-10,13-17,20H2,1-2H3,(H,33,37)/t27-,29+/m0/s1.
What are the key properties of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 566.77 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-9-methyl-10,10-dioxo-3-propyl-10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 11387923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).