N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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

C28H38N4O4S — CID 11329962

IUPACN-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN[C@H](C)CC)cc13)N(C)S(=O)(=O)CC2
InChIInChI=1S/C28H38N4O4S/c1-5-19(3)29-17-26(33)24(14-20-10-8-7-9-11-20)30-28(34)22-15-23-21(6-2)18-32-12-13-37(35,36)31(4)25(16-22)27(23)32/h7-11,15-16,18-19,24,26,29,33H,5-6,12-14,17H2,1-4H3,(H,30,34)/t19-,24+,26-/m1/s1
InChIKeyWSZHJFHSCUWOJZ-YZXAJQSBSA-N
MW526.70 g/mol
LogP3.07
Rot. Bonds10

About N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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

N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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 (PubChem CID 11329962) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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
PubChem CID11329962
Molecular FormulaC28H38N4O4S
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC NameN-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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
SMILESCCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN[C@H](C)CC)cc13)N(C)S(=O)(=O)CC2
InChIInChI=1S/C28H38N4O4S/c1-5-19(3)29-17-26(33)24(14-20-10-8-7-9-11-20)30-28(34)22-15-23-21(6-2)18-32-12-13-37(35,36)31(4)25(16-22)27(23)32/h7-11,15-16,18-19,24,26,29,33H,5-6,12-14,17H2,1-4H3,(H,30,34)/t19-,24+,26-/m1/s1
InChIKeyWSZHJFHSCUWOJZ-YZXAJQSBSA-N
XLogP3.07
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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?
The IUPAC name of N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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 (CID 11329962) is N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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.
What is the SMILES notation for N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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?
The canonical SMILES for N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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 is CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN[C@H](C)CC)cc13)N(C)S(=O)(=O)CC2.
What is the InChIKey of N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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?
The InChIKey is WSZHJFHSCUWOJZ-YZXAJQSBSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-5-19(3)29-17-26(33)24(14-20-10-8-7-9-11-20)30-28(34)22-15-23-21(6-2)18-32-12-13-37(35,36)31(4)25(16-22)27(23)32/h7-11,15-16,18-19,24,26,29,33H,5-6,12-14,17H2,1-4H3,(H,30,34)/t19-,24+,26-/m1/s1.
What are the key properties of N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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?
N-[(2S,3R)-4-[[(2R)-butan-2-yl]amino]-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 has a molecular weight of 526.70 g/mol, XLogP of 3.07, 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-[[(2R)-butan-2-yl]amino]-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 is sourced from PubChem (CID 11329962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).