(14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C30H42N6O5S — CID 139400271

IUPAC(14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC(C)(C)CCO[C@H]1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O
InChIInChI=1S/C30H42N6O5S/c1-29(2,3)14-17-41-22-13-16-35(28(22)38)24-12-11-21-26(33-24)36-19-20(18-30(36,4)5)8-7-15-31-23-9-6-10-25(32-23)42(39,40)34-27(21)37/h6,9-12,20,22H,7-8,13-19H2,1-5H3,(H,31,32)(H,34,37)/t20-,22-/m0/s1
InChIKeyIMILJFJHBOKTCU-UNMCSNQZSA-N
MW598.77 g/mol
LogP3.96
Rot. Bonds4

About (14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 139400271) has the molecular formula C30H42N6O5S and a molecular weight of 598.77 g/mol. Its IUPAC name is (14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name(14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID139400271
Molecular FormulaC30H42N6O5S
Molecular Weight598.77 g/mol
Exact Mass598.29
IUPAC Name(14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC(C)(C)CCO[C@H]1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O
InChIInChI=1S/C30H42N6O5S/c1-29(2,3)14-17-41-22-13-16-35(28(22)38)24-12-11-21-26(33-24)36-19-20(18-30(36,4)5)8-7-15-31-23-9-6-10-25(32-23)42(39,40)34-27(21)37/h6,9-12,20,22H,7-8,13-19H2,1-5H3,(H,31,32)(H,34,37)/t20-,22-/m0/s1
InChIKeyIMILJFJHBOKTCU-UNMCSNQZSA-N
XLogP3.96
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of (14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 139400271) is (14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for (14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for (14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC(C)(C)CCO[C@H]1CCN(c2ccc3c(n2)N2C[C@@H](CCCNc4cccc(n4)S(=O)(=O)NC3=O)CC2(C)C)C1=O.
What is the InChIKey of (14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is IMILJFJHBOKTCU-UNMCSNQZSA-N. The full InChI is InChI=1S/C30H42N6O5S/c1-29(2,3)14-17-41-22-13-16-35(28(22)38)24-12-11-21-26(33-24)36-19-20(18-30(36,4)5)8-7-15-31-23-9-6-10-25(32-23)42(39,40)34-27(21)37/h6,9-12,20,22H,7-8,13-19H2,1-5H3,(H,31,32)(H,34,37)/t20-,22-/m0/s1.
What are the key properties of (14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
(14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 598.77 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-[(3S)-3-(3,3-dimethylbutoxy)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 139400271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).