(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane

C41H53N5O3 — CID 91239350

About (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane

(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane (PubChem CID 91239350) has the molecular formula C41H53N5O3 and a molecular weight of 663.91 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane.

Molecular Properties

• Compound Name: (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane
• PubChem CID: 91239350
• Molecular Formula: C41H53N5O3
• Molecular Weight: 663.91 g/mol
• Exact Mass: 663.41
• IUPAC Name: (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane
• SMILES: CCC.CCCC.Nc1n[nH]c2ccc(CN3C(=O)N(Cc4ccccc4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
• InChI: InChI=1S/C34H35N5O3.C4H10.C3H8/c35-33-27-18-26(16-17-28(27)36-37-33)22-39-30(20-24-12-6-2-7-13-24)32(41)31(40)29(19-23-10-4-1-5-11-23)38(34(39)42)21-25-14-8-3-9-15-25;1-3-4-2;1-3-2/h1-18,29-32,40-41H,19-22H2,(H3,35,36,37);3-4H2,1-2H3;3H2,1-2H3/t29-,30-,31+,32+;;/m1../s1
• InChIKey: XNARHFYGJXWBLU-YSVIXOAZSA-N
• XLogP: 7.75
• TPSA: 118.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.91
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane?

The IUPAC name of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane (CID 91239350) is (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane.

What is the SMILES notation for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane?

The canonical SMILES for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane is CCC.CCCC.Nc1n[nH]c2ccc(CN3C(=O)N(Cc4ccccc4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12.

What is the InChIKey of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane?

The InChIKey is XNARHFYGJXWBLU-YSVIXOAZSA-N. The full InChI is InChI=1S/C34H35N5O3.C4H10.C3H8/c35-33-27-18-26(16-17-28(27)36-37-33)22-39-30(20-24-12-6-2-7-13-24)32(41)31(40)29(19-23-10-4-1-5-11-23)38(34(39)42)21-25-14-8-3-9-15-25;1-3-4-2;1-3-2/h1-18,29-32,40-41H,19-22H2,(H3,35,36,37);3-4H2,1-2H3;3H2,1-2H3/t29-,30-,31+,32+;;/m1../s1.

What are the key properties of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane?

(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane has a molecular weight of 663.91 g/mol, XLogP of 7.75, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-3,4,7-tribenzyl-5,6-dihydroxy-1,3-diazepan-2-one;butane;propane is sourced from PubChem (CID 91239350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).