(3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide

C31H51N7O9 — CID 158973050

About (3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide

(3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide (PubChem CID 158973050) has the molecular formula C31H51N7O9 and a molecular weight of 665.79 g/mol. Its IUPAC name is (3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide.

Molecular Properties

• Compound Name: (3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide
• PubChem CID: 158973050
• Molecular Formula: C31H51N7O9
• Molecular Weight: 665.79 g/mol
• Exact Mass: 665.37
• IUPAC Name: (3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide
• SMILES: CCC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NCC(C)=O.CN[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C20H30N2O4.C11H21N5O5/c1-5-19(25)17(10-13(2)3)22-20(26)18(21-12-14(4)23)11-15-6-8-16(24)9-7-15;1-13-9(8-10(17)18)11(19)14-2-4-20-6-7-21-5-3-15-16-12/h6-9,13,17-18,21,24H,5,10-12H2,1-4H3,(H,22,26);9,13H,2-8H2,1H3,(H,14,19)(H,17,18)/t17-,18+;9-/m10/s1
• InChIKey: JOBCLDPYRVOBRX-CMHKZSIYSA-N
• XLogP: 1.50
• TPSA: 241.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.79
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide?

The IUPAC name of (3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide (CID 158973050) is (3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide.

What is the SMILES notation for (3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide?

The canonical SMILES for (3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide is CCC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NCC(C)=O.CN[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-].

What is the InChIKey of (3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide?

The InChIKey is JOBCLDPYRVOBRX-CMHKZSIYSA-N. The full InChI is InChI=1S/C20H30N2O4.C11H21N5O5/c1-5-19(25)17(10-13(2)3)22-20(26)18(21-12-14(4)23)11-15-6-8-16(24)9-7-15;1-13-9(8-10(17)18)11(19)14-2-4-20-6-7-21-5-3-15-16-12/h6-9,13,17-18,21,24H,5,10-12H2,1-4H3,(H,22,26);9,13H,2-8H2,1H3,(H,14,19)(H,17,18)/t17-,18+;9-/m10/s1.

What are the key properties of (3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide?

(3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide has a molecular weight of 665.79 g/mol, XLogP of 1.50, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-3-(methylamino)-4-oxobutanoic acid;(2S)-3-(4-hydroxyphenyl)-N-[(4R)-2-methyl-5-oxoheptan-4-yl]-2-(2-oxopropylamino)propanamide is sourced from PubChem (CID 158973050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).