(11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione

C34H50N6O5S — CID 154813388

IUPAC(11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione
SMILESCc1sc2nc1CC(=O)N1CC[C@@H](CC(=O)N3CCCC3)[C@@H](CC(=O)N3C[C@@H](NC4CCOCC4)C[C@H]3C(=O)N3CCC2CC3)C1
InChIInChI=1S/C34H50N6O5S/c1-22-28-19-31(42)39-13-6-24(16-30(41)37-9-2-3-10-37)25(20-39)17-32(43)40-21-27(35-26-7-14-45-15-8-26)18-29(40)34(44)38-11-4-23(5-12-38)33(36-28)46-22/h23-27,29,35H,2-21H2,1H3/t24-,25-,27-,29-/m0/s1
InChIKeyRAROJYZAWVXCDO-JVGXHWGJSA-N
MW654.88 g/mol
LogP2.32
Rot. Bonds4

About (11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione

(11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione (PubChem CID 154813388) has the molecular formula C34H50N6O5S and a molecular weight of 654.88 g/mol. Its IUPAC name is (11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione.

Molecular Properties

Compound Name(11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione
PubChem CID154813388
Molecular FormulaC34H50N6O5S
Molecular Weight654.88 g/mol
Exact Mass654.36
IUPAC Name(11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione
SMILESCc1sc2nc1CC(=O)N1CC[C@@H](CC(=O)N3CCCC3)[C@@H](CC(=O)N3C[C@@H](NC4CCOCC4)C[C@H]3C(=O)N3CCC2CC3)C1
InChIInChI=1S/C34H50N6O5S/c1-22-28-19-31(42)39-13-6-24(16-30(41)37-9-2-3-10-37)25(20-39)17-32(43)40-21-27(35-26-7-14-45-15-8-26)18-29(40)34(44)38-11-4-23(5-12-38)33(36-28)46-22/h23-27,29,35H,2-21H2,1H3/t24-,25-,27-,29-/m0/s1
InChIKeyRAROJYZAWVXCDO-JVGXHWGJSA-N
XLogP2.32
TPSA115.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.88
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione with MolForge

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Related Compounds

(11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione
CID 154813383
(1R,6S,8S,23S)-6-(oxan-4-ylamino)-23-(2-oxo-2-pyrrolidin-1-ylethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813375
(1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813368
(1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813369
(15S)-4-methyl-15-(oxan-4-ylamino)-8-[1-(2-phenoxyacetyl)piperidin-4-yl]-3-thia-8,11,17,22-tetrazatricyclo[15.2.2.12,5]docosa-2(22),4-diene-7,10,16-trione
CID 154813785
(4S,6S,9S,10S,16S,17R)-4-(cyclopentylamino)-10-hydroxy-9-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-2,8,13,20-tetrazatetracyclo[18.2.2.113,17.02,6]pentacosane-7,12,19-trione
CID 154813848
N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide
CID 154813933
N-benzyl-2-[(1R,6S,8S,22S)-3,9,18-trioxo-6-(propan-2-ylamino)-13,16-dioxa-4,10,19-triazatricyclo[17.3.1.04,8]tricosan-22-yl]acetamide
CID 146116380
N,4,5-trimethyl-6-[(3R)-3-(oxepan-4-ylamino)pyrrolidin-1-yl]pyrimidine-2-carboxamide
CID 146112283
1-[(3R)-3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95777917
(17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione
CID 154813935
4-methyl-2-[1-[2-(oxolan-2-yl)acetyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
CID 176654966

Frequently Asked Questions

What is the IUPAC name of (11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione?
The IUPAC name of (11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione (CID 154813388) is (11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione.
What is the SMILES notation for (11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione?
The canonical SMILES for (11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione is Cc1sc2nc1CC(=O)N1CC[C@@H](CC(=O)N3CCCC3)[C@@H](CC(=O)N3C[C@@H](NC4CCOCC4)C[C@H]3C(=O)N3CCC2CC3)C1.
What is the InChIKey of (11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione?
The InChIKey is RAROJYZAWVXCDO-JVGXHWGJSA-N. The full InChI is InChI=1S/C34H50N6O5S/c1-22-28-19-31(42)39-13-6-24(16-30(41)37-9-2-3-10-37)25(20-39)17-32(43)40-21-27(35-26-7-14-45-15-8-26)18-29(40)34(44)38-11-4-23(5-12-38)33(36-28)46-22/h23-27,29,35H,2-21H2,1H3/t24-,25-,27-,29-/m0/s1.
What are the key properties of (11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione?
(11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione has a molecular weight of 654.88 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12R,17S,19S)-4-methyl-17-(oxan-4-ylamino)-11-(2-oxo-2-pyrrolidin-1-ylethyl)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione is sourced from PubChem (CID 154813388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).