(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

C30H37N5O7S — CID 75491789

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]-3-methylbutanamide

(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 (PubChem CID 75491789) has the molecular formula C30H37N5O7S and a molecular weight of 611.72 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]-3-methylbutanamide.

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]-3-methylbutanamide
• PubChem CID: 75491789
• Molecular Formula: C30H37N5O7S
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.24
• 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]-3-methylbutanamide
• SMILES: COCc1nnc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)s1
• InChI: InChI=1S/C30H37N5O7S/c1-15(2)26(29(38)33-30-35-34-24(43-30)14-39-4)32-21-11-9-18-19(13-22(21)37)20(31-16(3)36)10-8-17-12-23(40-5)27(41-6)28(42-7)25(17)18/h9,11-13,15,20,26H,8,10,14H2,1-7H3,(H,31,36)(H,32,37)(H,33,35,38)/t20-,26-/m0/s1
• InChIKey: HHSOSLBNTSTUPQ-FNZWTVRRSA-N
• XLogP: 3.94
• TPSA: 150.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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]-3-methylbutanamide?

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]-3-methylbutanamide (CID 75491789) 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]-3-methylbutanamide.

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]-3-methylbutanamide?

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]-3-methylbutanamide is COCc1nnc(NC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)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]-3-methylbutanamide?

The InChIKey is HHSOSLBNTSTUPQ-FNZWTVRRSA-N. The full InChI is InChI=1S/C30H37N5O7S/c1-15(2)26(29(38)33-30-35-34-24(43-30)14-39-4)32-21-11-9-18-19(13-22(21)37)20(31-16(3)36)10-8-17-12-23(40-5)27(41-6)28(42-7)25(17)18/h9,11-13,15,20,26H,8,10,14H2,1-7H3,(H,31,36)(H,32,37)(H,33,35,38)/t20-,26-/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]-3-methylbutanamide?

(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 has a molecular weight of 611.72 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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]-3-methylbutanamide is sourced from PubChem (CID 75491789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).