3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile

C50H56N10O7 — CID 53244358

About 3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile

3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile (PubChem CID 53244358) has the molecular formula C50H56N10O7 and a molecular weight of 909.06 g/mol. Its IUPAC name is 3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile
• PubChem CID: 53244358
• Molecular Formula: C50H56N10O7
• Molecular Weight: 909.06 g/mol
• Exact Mass: 908.43
• IUPAC Name: 3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile
• SMILES: CC(N)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](OCc3cccc(C#N)c3)CN2C(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C50H56N10O7/c1-29(52)43-48(65)59-19-9-16-41(59)47(64)60-27-34(67-28-31-11-8-10-30(20-31)24-51)23-42(60)46(63)55-40(22-33-26-54-38-15-5-3-13-36(33)38)45(62)58-50(17-6-7-18-50)49(66)56-39(44(61)57-43)21-32-25-53-37-14-4-2-12-35(32)37/h2-5,8,10-15,20,25-26,29,34,39-43,53-54H,6-7,9,16-19,21-23,27-28,52H2,1H3,(H,55,63)(H,56,66)(H,57,61)(H,58,62)/t29?,34-,39+,40+,41-,42+,43+/m1/s1
• InChIKey: CYKDVMHQGPERHW-RUPGCUCESA-N
• XLogP: 2.73
• TPSA: 247.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.06
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile?

The IUPAC name of 3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile (CID 53244358) is 3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile.

What is the SMILES notation for 3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile?

The canonical SMILES for 3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile is CC(N)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](OCc3cccc(C#N)c3)CN2C(=O)[C@H]2CCCN2C1=O.

What is the InChIKey of 3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile?

The InChIKey is CYKDVMHQGPERHW-RUPGCUCESA-N. The full InChI is InChI=1S/C50H56N10O7/c1-29(52)43-48(65)59-19-9-16-41(59)47(64)60-27-34(67-28-31-11-8-10-30(20-31)24-51)23-42(60)46(63)55-40(22-33-26-54-38-15-5-3-13-36(33)38)45(62)58-50(17-6-7-18-50)49(66)56-39(44(61)57-43)21-32-25-53-37-14-4-2-12-35(32)37/h2-5,8,10-15,20,25-26,29,34,39-43,53-54H,6-7,9,16-19,21-23,27-28,52H2,1H3,(H,55,63)(H,56,66)(H,57,61)(H,58,62)/t29?,34-,39+,40+,41-,42+,43+/m1/s1.

What are the key properties of 3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile?

3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile has a molecular weight of 909.06 g/mol, XLogP of 2.73, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R,9S,12S,18S,21S,23R)-9-(1-aminoethyl)-12,18-bis(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxospiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-23-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 53244358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).