(2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid

C83H135N11O22 — CID 159408215

About (2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid

(2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid (PubChem CID 159408215) has the molecular formula C83H135N11O22 and a molecular weight of 1639.05 g/mol. Its IUPAC name is (2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid
• PubChem CID: 159408215
• Molecular Formula: C83H135N11O22
• Molecular Weight: 1639.05 g/mol
• Exact Mass: 1637.98
• IUPAC Name: (2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid
• SMILES: CCCCCNC(=O)C(Cc1ccc(OC(C(O)O)C(O)O)cc1)NC(=O)C(C)NC.CCCCCNC(=O)C(Cc1ccc(OC(C(O)O)C(O)O)cc1)NC(=O)C(C)NC(=O)CCC(=O)O.CCCCCNC(=O)C(Cc1ccc(OC(C)C)cc1)NC(=O)C(C)NC.CCCCCNC(=O)[C@@H](N)Cc1ccc(OC(C)C)cc1
• InChI: InChI=1S/C24H37N3O10.C21H35N3O7.C21H35N3O3.C17H28N2O2/c1-3-4-5-12-25-22(32)17(27-21(31)14(2)26-18(28)10-11-19(29)30)13-15-6-8-16(9-7-15)37-20(23(33)34)24(35)36;1-4-5-6-11-23-19(26)16(24-18(25)13(2)22-3)12-14-7-9-15(10-8-14)31-17(20(27)28)21(29)30;1-6-7-8-13-23-21(26)19(24-20(25)16(4)22-5)14-17-9-11-18(12-10-17)27-15(2)3;1-4-5-6-11-19-17(20)16(18)12-14-7-9-15(10-8-14)21-13(2)3/h6-9,14,17,20,23-24,33-36H,3-5,10-13H2,1-2H3,(H,25,32)(H,26,28)(H,27,31)(H,29,30);7-10,13,16-17,20-22,27-30H,4-6,11-12H2,1-3H3,(H,23,26)(H,24,25);9-12,15-16,19,22H,6-8,13-14H2,1-5H3,(H,23,26)(H,24,25);7-10,13,16H,4-6,11-12,18H2,1-3H3,(H,19,20)/t;;;16-/m...0/s1
• InChIKey: LOFYPUHVRSUBAC-ZXYLILBYSA-N
• XLogP: 2.82
• TPSA: 518.94 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 24
• Rotatable Bonds: 52
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.05
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid?

The IUPAC name of (2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid (CID 159408215) is (2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid?

The canonical SMILES for (2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid is CCCCCNC(=O)C(Cc1ccc(OC(C(O)O)C(O)O)cc1)NC(=O)C(C)NC.CCCCCNC(=O)C(Cc1ccc(OC(C(O)O)C(O)O)cc1)NC(=O)C(C)NC(=O)CCC(=O)O.CCCCCNC(=O)C(Cc1ccc(OC(C)C)cc1)NC(=O)C(C)NC.CCCCCNC(=O)[C@@H](N)Cc1ccc(OC(C)C)cc1.

What is the InChIKey of (2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid?

The InChIKey is LOFYPUHVRSUBAC-ZXYLILBYSA-N. The full InChI is InChI=1S/C24H37N3O10.C21H35N3O7.C21H35N3O3.C17H28N2O2/c1-3-4-5-12-25-22(32)17(27-21(31)14(2)26-18(28)10-11-19(29)30)13-15-6-8-16(9-7-15)37-20(23(33)34)24(35)36;1-4-5-6-11-23-19(26)16(24-18(25)13(2)22-3)12-14-7-9-15(10-8-14)31-17(20(27)28)21(29)30;1-6-7-8-13-23-21(26)19(24-20(25)16(4)22-5)14-17-9-11-18(12-10-17)27-15(2)3;1-4-5-6-11-19-17(20)16(18)12-14-7-9-15(10-8-14)21-13(2)3/h6-9,14,17,20,23-24,33-36H,3-5,10-13H2,1-2H3,(H,25,32)(H,26,28)(H,27,31)(H,29,30);7-10,13,16-17,20-22,27-30H,4-6,11-12H2,1-3H3,(H,23,26)(H,24,25);9-12,15-16,19,22H,6-8,13-14H2,1-5H3,(H,23,26)(H,24,25);7-10,13,16H,4-6,11-12,18H2,1-3H3,(H,19,20)/t;;;16-/m...0/s1.

What are the key properties of (2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid?

(2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid has a molecular weight of 1639.05 g/mol, XLogP of 2.82, 52 rotatable bonds, 20 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-(4-propan-2-yloxyphenyl)propanamide;2-[2-(methylamino)propanoylamino]-N-pentyl-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propanamide;4-oxo-4-[[1-oxo-1-[[1-oxo-1-(pentylamino)-3-[4-(1,1,3,3-tetrahydroxypropan-2-yloxy)phenyl]propan-2-yl]amino]propan-2-yl]amino]butanoic acid is sourced from PubChem (CID 159408215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).