5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C28H43N3O6S — CID 142195426

About 5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 142195426) has the molecular formula C28H43N3O6S and a molecular weight of 549.73 g/mol. Its IUPAC name is 5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 142195426
• Molecular Formula: C28H43N3O6S
• Molecular Weight: 549.73 g/mol
• Exact Mass: 549.29
• IUPAC Name: 5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)NC(CC2=CC=C(O)CC2)C(O)C(O)CCSC)cc(C(N)O)c1
• InChI: InChI=1S/C28H43N3O6S/c1-4-11-31(12-5-2)28(37)21-16-19(26(29)35)15-20(17-21)27(36)30-23(25(34)24(33)10-13-38-3)14-18-6-8-22(32)9-7-18/h6,8,15-17,23-26,32-35H,4-5,7,9-14,29H2,1-3H3,(H,30,36)
• InChIKey: YERDQDVTMGWSGG-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 156.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.73
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 142195426) is 5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)NC(CC2=CC=C(O)CC2)C(O)C(O)CCSC)cc(C(N)O)c1.

What is the InChIKey of 5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is YERDQDVTMGWSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O6S/c1-4-11-31(12-5-2)28(37)21-16-19(26(29)35)15-20(17-21)27(36)30-23(25(34)24(33)10-13-38-3)14-18-6-8-22(32)9-7-18/h6,8,15-17,23-26,32-35H,4-5,7,9-14,29H2,1-3H3,(H,30,36).

What are the key properties of 5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 549.73 g/mol, XLogP of 3.02, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[amino(hydroxy)methyl]-1-N-[3,4-dihydroxy-1-(4-hydroxycyclohexa-1,3-dien-1-yl)-6-methylsulfanylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 142195426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).