(12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione

C30H46N6O4S — CID 154813493

IUPAC(12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione
SMILESCc1nc2sc1C(=O)N1CC[C@@H](CC(=O)N3CCCC3)[C@@H](CC(=O)NCC[C@H]3CN(C)CC[C@H]3CC(=O)NCC2)C1
InChIInChI=1S/C30H46N6O4S/c1-20-29-30(40)36-14-8-22(17-28(39)35-11-3-4-12-35)24(19-36)16-26(38)31-9-5-23-18-34(2)13-7-21(23)15-25(37)32-10-6-27(33-20)41-29/h21-24H,3-19H2,1-2H3,(H,31,38)(H,32,37)/t21-,22-,23-,24-/m0/s1
InChIKeyQHVZMYMVTNJMSM-ZJZGAYNASA-N
MW586.80 g/mol
LogP2.07
Rot. Bonds2

About (12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione

(12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione (PubChem CID 154813493) has the molecular formula C30H46N6O4S and a molecular weight of 586.80 g/mol. Its IUPAC name is (12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione.

Molecular Properties

Compound Name(12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione
PubChem CID154813493
Molecular FormulaC30H46N6O4S
Molecular Weight586.80 g/mol
Exact Mass586.33
IUPAC Name(12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione
SMILESCc1nc2sc1C(=O)N1CC[C@@H](CC(=O)N3CCCC3)[C@@H](CC(=O)NCC[C@H]3CN(C)CC[C@H]3CC(=O)NCC2)C1
InChIInChI=1S/C30H46N6O4S/c1-20-29-30(40)36-14-8-22(17-28(39)35-11-3-4-12-35)24(19-36)16-26(38)31-9-5-23-18-34(2)13-7-21(23)15-25(37)32-10-6-27(33-20)41-29/h21-24H,3-19H2,1-2H3,(H,31,38)(H,32,37)/t21-,22-,23-,24-/m0/s1
InChIKeyQHVZMYMVTNJMSM-ZJZGAYNASA-N
XLogP2.07
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.80
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione with MolForge

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Related Compounds

(11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione
CID 154813703
2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134788856
2-[(2,6-dimethyl-4-pyridinyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134789326
2-(3-methylbutyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134787940
1-[2-(1-methylpyrrolidin-3-yl)acetyl]piperidine-3-carboxylic acid
CID 110837419
4-(2-oxopiperidin-4-yl)piperidin-2-one
CID 66803450
(1R,6R,11S,23S)-17,19-dihydroxy-8-methyl-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
CID 146116256
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
2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134787329
(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
(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-cyclopentylpiperidin-2-one
CID 75132410

Frequently Asked Questions

What is the IUPAC name of (12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione?
The IUPAC name of (12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione (CID 154813493) is (12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione.
What is the SMILES notation for (12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione?
The canonical SMILES for (12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione is Cc1nc2sc1C(=O)N1CC[C@@H](CC(=O)N3CCCC3)[C@@H](CC(=O)NCC[C@H]3CN(C)CC[C@H]3CC(=O)NCC2)C1.
What is the InChIKey of (12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione?
The InChIKey is QHVZMYMVTNJMSM-ZJZGAYNASA-N. The full InChI is InChI=1S/C30H46N6O4S/c1-20-29-30(40)36-14-8-22(17-28(39)35-11-3-4-12-35)24(19-36)16-26(38)31-9-5-23-18-34(2)13-7-21(23)15-25(37)32-10-6-27(33-20)41-29/h21-24H,3-19H2,1-2H3,(H,31,38)(H,32,37)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione?
(12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione has a molecular weight of 586.80 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,17R,23R,24S)-4,15-dimethyl-24-(2-oxo-2-pyrrolidin-1-ylethyl)-28-thia-1,5,9,15,20-pentazatetracyclo[21.3.1.13,6.012,17]octacosa-3,5-diene-2,10,21-trione is sourced from PubChem (CID 154813493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).