3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione

C29H45N3O6 — CID 24857702

About 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione

3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 24857702) has the molecular formula C29H45N3O6 and a molecular weight of 531.69 g/mol. Its IUPAC name is 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 24857702
• Molecular Formula: C29H45N3O6
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.33
• IUPAC Name: 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNc2c(NCCC3CC3)c(=O)c2=O)C(C)C)ccc1OC
• InChI: InChI=1S/C29H45N3O6/c1-18(2)21(14-20-8-9-24(37-4)25(15-20)38-13-5-12-36-3)16-22(30)23(33)17-32-27-26(28(34)29(27)35)31-11-10-19-6-7-19/h8-9,15,18-19,21-23,31-33H,5-7,10-14,16-17,30H2,1-4H3/t21-,22-,23-/m0/s1
• InChIKey: SRAKJCUVIRPOPS-VABKMULXSA-N
• XLogP: 2.92
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione (CID 24857702) is 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNc2c(NCCC3CC3)c(=O)c2=O)C(C)C)ccc1OC.

What is the InChIKey of 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is SRAKJCUVIRPOPS-VABKMULXSA-N. The full InChI is InChI=1S/C29H45N3O6/c1-18(2)21(14-20-8-9-24(37-4)25(15-20)38-13-5-12-36-3)16-22(30)23(33)17-32-27-26(28(34)29(27)35)31-11-10-19-6-7-19/h8-9,15,18-19,21-23,31-33H,5-7,10-14,16-17,30H2,1-4H3/t21-,22-,23-/m0/s1.

What are the key properties of 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione?

3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 531.69 g/mol, XLogP of 2.92, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(2-cyclopropylethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 24857702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).