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

C29H47N3O6 — CID 24856380

About 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(pentan-2-ylamino)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-(pentan-2-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 24856380) has the molecular formula C29H47N3O6 and a molecular weight of 533.71 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-(pentan-2-ylamino)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-(pentan-2-ylamino)cyclobut-3-ene-1,2-dione
• PubChem CID: 24856380
• Molecular Formula: C29H47N3O6
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.35
• IUPAC Name: 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(pentan-2-ylamino)cyclobut-3-ene-1,2-dione
• SMILES: CCCC(C)Nc1c(NC[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCCCOC)c2)C(C)C)c(=O)c1=O
• InChI: InChI=1S/C29H47N3O6/c1-7-9-19(4)32-27-26(28(34)29(27)35)31-17-23(33)22(30)16-21(18(2)3)14-20-10-11-24(37-6)25(15-20)38-13-8-12-36-5/h10-11,15,18-19,21-23,31-33H,7-9,12-14,16-17,30H2,1-6H3/t19?,21-,22-,23-/m0/s1
• InChIKey: ZRZKAZODARLSLL-UFLDAFBVSA-N
• XLogP: 3.31
• 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	533.71
LogP ≤ 5	3.31
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-(pentan-2-ylamino)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-(pentan-2-ylamino)cyclobut-3-ene-1,2-dione (CID 24856380) is 3-[[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]amino]-4-(pentan-2-ylamino)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-(pentan-2-ylamino)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-(pentan-2-ylamino)cyclobut-3-ene-1,2-dione is CCCC(C)Nc1c(NC[C@H](O)[C@@H](N)C[C@H](Cc2ccc(OC)c(OCCCOC)c2)C(C)C)c(=O)c1=O.

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-(pentan-2-ylamino)cyclobut-3-ene-1,2-dione?

The InChIKey is ZRZKAZODARLSLL-UFLDAFBVSA-N. The full InChI is InChI=1S/C29H47N3O6/c1-7-9-19(4)32-27-26(28(34)29(27)35)31-17-23(33)22(30)16-21(18(2)3)14-20-10-11-24(37-6)25(15-20)38-13-8-12-36-5/h10-11,15,18-19,21-23,31-33H,7-9,12-14,16-17,30H2,1-6H3/t19?,21-,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-(pentan-2-ylamino)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-(pentan-2-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 533.71 g/mol, XLogP of 3.31, 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-(pentan-2-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 24856380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).