1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3-(2-cyclopropylethyl)urea

C26H45N3O5 — CID 11627109

About 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3-(2-cyclopropylethyl)urea

1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3-(2-cyclopropylethyl)urea (PubChem CID 11627109) has the molecular formula C26H45N3O5 and a molecular weight of 479.66 g/mol. Its IUPAC name is 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3-(2-cyclopropylethyl)urea.

Molecular Properties

• Compound Name: 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3-(2-cyclopropylethyl)urea
• PubChem CID: 11627109
• Molecular Formula: C26H45N3O5
• Molecular Weight: 479.66 g/mol
• Exact Mass: 479.34
• IUPAC Name: 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3-(2-cyclopropylethyl)urea
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)NCCC2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C26H45N3O5/c1-18(2)21(14-20-8-9-24(33-4)25(15-20)34-13-5-12-32-3)16-22(27)23(30)17-29-26(31)28-11-10-19-6-7-19/h8-9,15,18-19,21-23,30H,5-7,10-14,16-17,27H2,1-4H3,(H2,28,29,31)/t21-,22-,23-/m0/s1
• InChIKey: ZDFRVWJRZQUODT-VABKMULXSA-N
• XLogP: 3.10
• TPSA: 115.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.66
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3-(2-cyclopropylethyl)urea (CID 11627109) is 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3-(2-cyclopropylethyl)urea.

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

The canonical SMILES for 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3-(2-cyclopropylethyl)urea is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)CNC(=O)NCCC2CC2)C(C)C)ccc1OC.

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

The InChIKey is ZDFRVWJRZQUODT-VABKMULXSA-N. The full InChI is InChI=1S/C26H45N3O5/c1-18(2)21(14-20-8-9-24(33-4)25(15-20)34-13-5-12-32-3)16-22(27)23(30)17-29-26(31)28-11-10-19-6-7-19/h8-9,15,18-19,21-23,30H,5-7,10-14,16-17,27H2,1-4H3,(H2,28,29,31)/t21-,22-,23-/m0/s1.

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

1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3-(2-cyclopropylethyl)urea has a molecular weight of 479.66 g/mol, XLogP of 3.10, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S,5S)-3-amino-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptyl]-3-(2-cyclopropylethyl)urea is sourced from PubChem (CID 11627109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).