3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide

C30H42N8O6S2 — CID 10652097

IUPAC3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide
SMILESCC[C@H](C)[C@@H]1NC(=O)c2csc(n2)CNC(=O)c2csc(n2)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H42N8O6S2/c1-5-16(4)24-30(44)38-10-6-7-21(38)28(43)35-18(11-15(2)3)26(41)34-17(8-9-22(31)39)29-36-19(14-46-29)25(40)32-12-23-33-20(13-45-23)27(42)37-24/h13-18,21,24H,5-12H2,1-4H3,(H2,31,39)(H,32,40)(H,34,41)(H,35,43)(H,37,42)/t16-,17-,18-,21-,24-/m0/s1
InChIKeyMQRGSRJNNVRQHQ-AQIBJJGYSA-N
MW674.85 g/mol
LogP1.63
Rot. Bonds7

About 3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide

3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide (PubChem CID 10652097) has the molecular formula C30H42N8O6S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is 3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide.

Molecular Properties

Compound Name3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide
PubChem CID10652097
Molecular FormulaC30H42N8O6S2
Molecular Weight674.85 g/mol
Exact Mass674.27
IUPAC Name3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide
SMILESCC[C@H](C)[C@@H]1NC(=O)c2csc(n2)CNC(=O)c2csc(n2)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C30H42N8O6S2/c1-5-16(4)24-30(44)38-10-6-7-21(38)28(43)35-18(11-15(2)3)26(41)34-17(8-9-22(31)39)29-36-19(14-46-29)25(40)32-12-23-33-20(13-45-23)27(42)37-24/h13-18,21,24H,5-12H2,1-4H3,(H2,31,39)(H,32,40)(H,34,41)(H,35,43)(H,37,42)/t16-,17-,18-,21-,24-/m0/s1
InChIKeyMQRGSRJNNVRQHQ-AQIBJJGYSA-N
XLogP1.63
TPSA205.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.85
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide?
The IUPAC name of 3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide (CID 10652097) is 3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide.
What is the SMILES notation for 3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide?
The canonical SMILES for 3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide is CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)CNC(=O)c2csc(n2)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide?
The InChIKey is MQRGSRJNNVRQHQ-AQIBJJGYSA-N. The full InChI is InChI=1S/C30H42N8O6S2/c1-5-16(4)24-30(44)38-10-6-7-21(38)28(43)35-18(11-15(2)3)26(41)34-17(8-9-22(31)39)29-36-19(14-46-29)25(40)32-12-23-33-20(13-45-23)27(42)37-24/h13-18,21,24H,5-12H2,1-4H3,(H2,31,39)(H,32,40)(H,34,41)(H,35,43)(H,37,42)/t16-,17-,18-,21-,24-/m0/s1.
What are the key properties of 3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide?
3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide has a molecular weight of 674.85 g/mol, XLogP of 1.63, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11S,17S,20S,23S)-11-[(2S)-butan-2-yl]-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide is sourced from PubChem (CID 10652097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).