4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid

C45H58N8O10 — CID 174205836

About 4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid

4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 174205836) has the molecular formula C45H58N8O10 and a molecular weight of 871.00 g/mol. Its IUPAC name is 4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 174205836
• Molecular Formula: C45H58N8O10
• Molecular Weight: 871.00 g/mol
• Exact Mass: 870.43
• IUPAC Name: 4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid
• SMILES: CNC(CC(C)C)C(=O)N(C)C(COCc1ccccc1)C(=O)NC(COc1ccnc(OC)c1C(=O)NC(CC(=O)O)C(=O)NCCc1nc(C2CC2)no1)Cc1ccccc1
• InChI: InChI=1S/C45H58N8O10/c1-28(2)22-34(46-3)45(59)53(4)35(27-61-25-30-14-10-7-11-15-30)42(57)49-32(23-29-12-8-6-9-13-29)26-62-36-18-20-48-44(60-5)39(36)43(58)50-33(24-38(54)55)41(56)47-21-19-37-51-40(52-63-37)31-16-17-31/h6-15,18,20,28,31-35,46H,16-17,19,21-27H2,1-5H3,(H,47,56)(H,49,57)(H,50,58)(H,54,55)
• InChIKey: ISYWAEPFSVPFPD-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 236.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.00
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid (CID 174205836) is 4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid is CNC(CC(C)C)C(=O)N(C)C(COCc1ccccc1)C(=O)NC(COc1ccnc(OC)c1C(=O)NC(CC(=O)O)C(=O)NCCc1nc(C2CC2)no1)Cc1ccccc1.

What is the InChIKey of 4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid?

The InChIKey is ISYWAEPFSVPFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N8O10/c1-28(2)22-34(46-3)45(59)53(4)35(27-61-25-30-14-10-7-11-15-30)42(57)49-32(23-29-12-8-6-9-13-29)26-62-36-18-20-48-44(60-5)39(36)43(58)50-33(24-38(54)55)41(56)47-21-19-37-51-40(52-63-37)31-16-17-31/h6-15,18,20,28,31-35,46H,16-17,19,21-27H2,1-5H3,(H,47,56)(H,49,57)(H,50,58)(H,54,55).

What are the key properties of 4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid?

4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 871.00 g/mol, XLogP of 3.07, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylamino]-3-[[2-methoxy-4-[2-[[2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropoxy]pyridine-3-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 174205836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).