(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

C30H37N5O7S2 — CID 127253647

IUPAC(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
SMILESCOCc1nnc(NC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)s1
InChIInChI=1S/C30H37N5O7S2/c1-16(36)31-20-9-7-17-13-24(40-3)27(41-4)28(42-5)26(17)18-8-10-21(23(37)14-19(18)20)32-22(11-12-43-6)29(38)33-30-35-34-25(44-30)15-39-2/h8,10,13-14,20,22H,7,9,11-12,15H2,1-6H3,(H,31,36)(H,32,37)(H,33,35,38)/t20-,22-/m0/s1
InChIKeyVJMQBDYXWWOEKM-UNMCSNQZSA-N
MW643.79 g/mol
LogP4.03
Rot. Bonds13

About (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

(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 (PubChem CID 127253647) has the molecular formula C30H37N5O7S2 and a molecular weight of 643.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127253647
Molecular FormulaC30H37N5O7S2
Molecular Weight643.79 g/mol
Exact Mass643.21
IUPAC Name(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
SMILESCOCc1nnc(NC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)s1
InChIInChI=1S/C30H37N5O7S2/c1-16(36)31-20-9-7-17-13-24(40-3)27(41-4)28(42-5)26(17)18-8-10-21(23(37)14-19(18)20)32-22(11-12-43-6)29(38)33-30-35-34-25(44-30)15-39-2/h8,10,13-14,20,22H,7,9,11-12,15H2,1-6H3,(H,31,36)(H,32,37)(H,33,35,38)/t20-,22-/m0/s1
InChIKeyVJMQBDYXWWOEKM-UNMCSNQZSA-N
XLogP4.03
TPSA150.00 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(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]-3-methylbutanamide
CID 75491789
(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)-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]-4-methylsulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 75492271
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,3-benzodioxol-5-yl)-4-methylsulfanylbutanamide
CID 124862114
(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
(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
3-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanylbutanoyl]amino]-4-methoxy-N-methylbenzamide
CID 163098687
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
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
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-indol-5-yl)-4-methylsulfanylbutanamide
CID 110207670

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCc1nnc(NC(=O)[C@H](CCSC)Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)s1.
What is the InChIKey of (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?
The InChIKey is VJMQBDYXWWOEKM-UNMCSNQZSA-N. The full InChI is InChI=1S/C30H37N5O7S2/c1-16(36)31-20-9-7-17-13-24(40-3)27(41-4)28(42-5)26(17)18-8-10-21(23(37)14-19(18)20)32-22(11-12-43-6)29(38)33-30-35-34-25(44-30)15-39-2/h8,10,13-14,20,22H,7,9,11-12,15H2,1-6H3,(H,31,36)(H,32,37)(H,33,35,38)/t20-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 643.79 g/mol, XLogP of 4.03, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127253647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).