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

C34H37N5O6S2 — CID 124862485

IUPAC(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3nc(-c4ccccn4)cs3)c(=O)cc1[C@H](NC(C)=O)CC2
InChIInChI=1S/C34H37N5O6S2/c1-19(40)36-23-11-9-20-16-29(43-2)31(44-3)32(45-4)30(20)21-10-12-25(28(41)17-22(21)23)37-26(13-15-46-5)33(42)39-34-38-27(18-47-34)24-8-6-7-14-35-24/h6-8,10,12,14,16-18,23,26H,9,11,13,15H2,1-5H3,(H,36,40)(H,37,41)(H,38,39,42)/t23-,26-/m1/s1
InChIKeyNDYSFMLAEUAHDA-ZEQKJWHPSA-N
MW675.83 g/mol
LogP5.55
Rot. Bonds12

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

(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide (PubChem CID 124862485) has the molecular formula C34H37N5O6S2 and a molecular weight of 675.83 g/mol. Its IUPAC name is (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide
PubChem CID124862485
Molecular FormulaC34H37N5O6S2
Molecular Weight675.83 g/mol
Exact Mass675.22
IUPAC Name(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3nc(-c4ccccn4)cs3)c(=O)cc1[C@H](NC(C)=O)CC2
InChIInChI=1S/C34H37N5O6S2/c1-19(40)36-23-11-9-20-16-29(43-2)31(44-3)32(45-4)30(20)21-10-12-25(28(41)17-22(21)23)37-26(13-15-46-5)33(42)39-34-38-27(18-47-34)24-8-6-7-14-35-24/h6-8,10,12,14,16-18,23,26H,9,11,13,15H2,1-5H3,(H,36,40)(H,37,41)(H,38,39,42)/t23-,26-/m1/s1
InChIKeyNDYSFMLAEUAHDA-ZEQKJWHPSA-N
XLogP5.55
TPSA140.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide with MolForge

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Related Compounds

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide
CID 75531730
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbutanamide
CID 163091469
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-(pyridin-2-ylmethyl)butanamide
CID 163088403
6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)hexanamide
CID 110209749
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide
CID 127253647
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 75492271
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanylbutanamide
CID 127253608
(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(pyridin-4-ylmethyl)butanamide
CID 124863163
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 124864419
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-methoxyethyl)-4-methylsulfanylbutanamide
CID 110207128
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide
CID 163080568
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide (CID 124862485) is (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CCSC)C(=O)Nc3nc(-c4ccccn4)cs3)c(=O)cc1[C@H](NC(C)=O)CC2.
What is the InChIKey of (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide?
The InChIKey is NDYSFMLAEUAHDA-ZEQKJWHPSA-N. The full InChI is InChI=1S/C34H37N5O6S2/c1-19(40)36-23-11-9-20-16-29(43-2)31(44-3)32(45-4)30(20)21-10-12-25(28(41)17-22(21)23)37-26(13-15-46-5)33(42)39-34-38-27(18-47-34)24-8-6-7-14-35-24/h6-8,10,12,14,16-18,23,26H,9,11,13,15H2,1-5H3,(H,36,40)(H,37,41)(H,38,39,42)/t23-,26-/m1/s1.
What are the key properties of (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide?
(2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide has a molecular weight of 675.83 g/mol, XLogP of 5.55, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 124862485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).