(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide

C25H30N4O4S — CID 70329054

About (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide

(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide (PubChem CID 70329054) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide
• PubChem CID: 70329054
• Molecular Formula: C25H30N4O4S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.20
• IUPAC Name: (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide
• SMILES: CNC1=C(NCc2ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3Cc4ccccc4C3)s2)C=CCC1
• InChI: InChI=1S/C25H30N4O4S/c1-26-20-8-4-5-9-21(20)27-12-18-10-11-19(34-18)13-28-24(32)22(30)23(31)25(33)29-14-16-6-2-3-7-17(16)15-29/h2-3,5-7,9-11,22-23,26-27,30-31H,4,8,12-15H2,1H3,(H,28,32)/t22-,23-/m1/s1
• InChIKey: KZPPTUHXJSQIBX-DHIUTWEWSA-N
• XLogP: 1.50
• TPSA: 113.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide?

The IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide (CID 70329054) is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide.

What is the SMILES notation for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide?

The canonical SMILES for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide is CNC1=C(NCc2ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N3Cc4ccccc4C3)s2)C=CCC1.

What is the InChIKey of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide?

The InChIKey is KZPPTUHXJSQIBX-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-26-20-8-4-5-9-21(20)27-12-18-10-11-19(34-18)13-28-24(32)22(30)23(31)25(33)29-14-16-6-2-3-7-17(16)15-29/h2-3,5-7,9-11,22-23,26-27,30-31H,4,8,12-15H2,1H3,(H,28,32)/t22-,23-/m1/s1.

What are the key properties of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide?

(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide has a molecular weight of 482.61 g/mol, XLogP of 1.50, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-N-[[5-[[[2-(methylamino)cyclohexa-1,5-dien-1-yl]amino]methyl]thiophen-2-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 70329054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).