(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide

C35H39N5O6S — CID 124862547

About (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide

(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide (PubChem CID 124862547) has the molecular formula C35H39N5O6S and a molecular weight of 657.79 g/mol. Its IUPAC name is (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide.

Molecular Properties

• Compound Name: (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide
• PubChem CID: 124862547
• Molecular Formula: C35H39N5O6S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.26
• IUPAC Name: (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide
• SMILES: CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(-c2cccnc2)cs1
• InChI: InChI=1S/C35H39N5O6S/c1-7-19(2)31(34(43)40-35-39-27(18-47-35)22-9-8-14-36-17-22)38-26-13-11-23-24(16-28(26)42)25(37-20(3)41)12-10-21-15-29(44-4)32(45-5)33(46-6)30(21)23/h8-9,11,13-19,25,31H,7,10,12H2,1-6H3,(H,37,41)(H,38,42)(H,39,40,43)/t19-,25+,31+/m0/s1
• InChIKey: NKGRLTRPTPULOF-DDMAJYPWSA-N
• XLogP: 5.85
• TPSA: 140.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide?

The IUPAC name of (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide (CID 124862547) is (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide.

What is the SMILES notation for (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide?

The canonical SMILES for (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide is CC[C@H](C)[C@@H](Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(-c2cccnc2)cs1.

What is the InChIKey of (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide?

The InChIKey is NKGRLTRPTPULOF-DDMAJYPWSA-N. The full InChI is InChI=1S/C35H39N5O6S/c1-7-19(2)31(34(43)40-35-39-27(18-47-35)22-9-8-14-36-17-22)38-26-13-11-23-24(16-28(26)42)25(37-20(3)41)12-10-21-15-29(44-4)32(45-5)33(46-6)30(21)23/h8-9,11,13-19,25,31H,7,10,12H2,1-6H3,(H,37,41)(H,38,42)(H,39,40,43)/t19-,25+,31+/m0/s1.

What are the key properties of (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide?

(2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide has a molecular weight of 657.79 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pentanamide is sourced from PubChem (CID 124862547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).