(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide

C37H61N3O5 — CID 25267654

About (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide

(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide (PubChem CID 25267654) has the molecular formula C37H61N3O5 and a molecular weight of 627.91 g/mol. Its IUPAC name is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
• PubChem CID: 25267654
• Molecular Formula: C37H61N3O5
• Molecular Weight: 627.91 g/mol
• Exact Mass: 627.46
• IUPAC Name: (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide
• SMILES: CC[C@H](C)[C@@H](CNc1ccc(C(C)(C)C)cc1)NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(C)c(OCCCOC)c1)C(C)C
• InChI: InChI=1S/C37H61N3O5/c1-10-26(4)33(22-39-30-16-14-29(15-17-30)37(6,7)8)40-36(42)31(25(2)3)21-34(41)32(38)24-44-23-28-13-12-27(5)35(20-28)45-19-11-18-43-9/h12-17,20,25-26,31-34,39,41H,10-11,18-19,21-24,38H2,1-9H3,(H,40,42)/t26-,31-,32-,33+,34-/m0/s1
• InChIKey: JZBOTFZWAWZRNF-COBXUPPXSA-N
• XLogP: 6.22
• TPSA: 115.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.91
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?

The IUPAC name of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide (CID 25267654) is (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide.

What is the SMILES notation for (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?

The canonical SMILES for (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide is CC[C@H](C)[C@@H](CNc1ccc(C(C)(C)C)cc1)NC(=O)[C@@H](C[C@H](O)[C@@H](N)COCc1ccc(C)c(OCCCOC)c1)C(C)C.

What is the InChIKey of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?

The InChIKey is JZBOTFZWAWZRNF-COBXUPPXSA-N. The full InChI is InChI=1S/C37H61N3O5/c1-10-26(4)33(22-39-30-16-14-29(15-17-30)37(6,7)8)40-36(42)31(25(2)3)21-34(41)32(38)24-44-23-28-13-12-27(5)35(20-28)45-19-11-18-43-9/h12-17,20,25-26,31-34,39,41H,10-11,18-19,21-24,38H2,1-9H3,(H,40,42)/t26-,31-,32-,33+,34-/m0/s1.

What are the key properties of (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide?

(2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide has a molecular weight of 627.91 g/mol, XLogP of 6.22, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-5-amino-N-[(2S,3S)-1-(4-tert-butylanilino)-3-methylpentan-2-yl]-4-hydroxy-6-[[3-(3-methoxypropoxy)-4-methylphenyl]methoxy]-2-propan-2-ylhexanamide is sourced from PubChem (CID 25267654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).