N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide

C41H57N7O11 — CID 163196298

About N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide

N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide (PubChem CID 163196298) has the molecular formula C41H57N7O11 and a molecular weight of 823.95 g/mol. Its IUPAC name is N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide
• PubChem CID: 163196298
• Molecular Formula: C41H57N7O11
• Molecular Weight: 823.95 g/mol
• Exact Mass: 823.41
• IUPAC Name: N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide
• SMILES: CCN(CC)CCCC[C@H](NC(=O)[C@H](Cc1ccc(OC)c(OC)c1)NC(=O)[C@H](C)NC(=O)C(NC(=O)c1ccoc1)C(O)c1ccccc1)C(=O)N[C@@H](CO)C(N)=O
• InChI: InChI=1S/C41H57N7O11/c1-6-48(7-2)19-12-11-15-29(39(54)46-31(23-49)36(42)51)44-40(55)30(21-26-16-17-32(57-4)33(22-26)58-5)45-37(52)25(3)43-41(56)34(35(50)27-13-9-8-10-14-27)47-38(53)28-18-20-59-24-28/h8-10,13-14,16-18,20,22,24-25,29-31,34-35,49-50H,6-7,11-12,15,19,21,23H2,1-5H3,(H2,42,51)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,53)/t25-,29-,30-,31-,34?,35?/m0/s1
• InChIKey: PMPKNWVITIIMCY-XOOUCPGXSA-N
• XLogP: 0.32
• TPSA: 263.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.95
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide?

The IUPAC name of N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide (CID 163196298) is N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide.

What is the SMILES notation for N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide?

The canonical SMILES for N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide is CCN(CC)CCCC[C@H](NC(=O)[C@H](Cc1ccc(OC)c(OC)c1)NC(=O)[C@H](C)NC(=O)C(NC(=O)c1ccoc1)C(O)c1ccccc1)C(=O)N[C@@H](CO)C(N)=O.

What is the InChIKey of N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide?

The InChIKey is PMPKNWVITIIMCY-XOOUCPGXSA-N. The full InChI is InChI=1S/C41H57N7O11/c1-6-48(7-2)19-12-11-15-29(39(54)46-31(23-49)36(42)51)44-40(55)30(21-26-16-17-32(57-4)33(22-26)58-5)45-37(52)25(3)43-41(56)34(35(50)27-13-9-8-10-14-27)47-38(53)28-18-20-59-24-28/h8-10,13-14,16-18,20,22,24-25,29-31,34-35,49-50H,6-7,11-12,15,19,21,23H2,1-5H3,(H2,42,51)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,53)/t25-,29-,30-,31-,34?,35?/m0/s1.

What are the key properties of N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide?

N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide has a molecular weight of 823.95 g/mol, XLogP of 0.32, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-6-(diethylamino)-1-oxohexan-2-yl]amino]-3-(3,4-dimethoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxo-3-phenylpropan-2-yl]furan-3-carboxamide is sourced from PubChem (CID 163196298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).