1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate

C36H52N6O8S — CID 170408766

About 1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate

1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate (PubChem CID 170408766) has the molecular formula C36H52N6O8S and a molecular weight of 728.91 g/mol. Its IUPAC name is 1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate.

Molecular Properties

• Compound Name: 1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate
• PubChem CID: 170408766
• Molecular Formula: C36H52N6O8S
• Molecular Weight: 728.91 g/mol
• Exact Mass: 728.36
• IUPAC Name: 1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate
• SMILES: CC(OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)=O)c1ccccc12)OC(=O)C(N)CCCCN
• InChI: InChI=1S/C36H52N6O8S/c1-25(49-32(44)28(38)15-10-11-19-37)50-34(46)40-35(2,3)33(45)39-29(23-48-22-26-12-6-5-7-13-26)31(43)41-20-17-36(18-21-41)24-42(51(4)47)30-16-9-8-14-27(30)36/h5-9,12-14,16,25,28-29H,10-11,15,17-24,37-38H2,1-4H3,(H,39,45)(H,40,46)/t25?,28?,29-,51?/m1/s1
• InChIKey: CIOLXRFQRVLLIZ-UOBFEVDXSA-N
• XLogP: 2.21
• TPSA: 195.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.91
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate?

The IUPAC name of 1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate (CID 170408766) is 1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate.

What is the SMILES notation for 1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate?

The canonical SMILES for 1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate is CC(OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)=O)c1ccccc12)OC(=O)C(N)CCCCN.

What is the InChIKey of 1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate?

The InChIKey is CIOLXRFQRVLLIZ-UOBFEVDXSA-N. The full InChI is InChI=1S/C36H52N6O8S/c1-25(49-32(44)28(38)15-10-11-19-37)50-34(46)40-35(2,3)33(45)39-29(23-48-22-26-12-6-5-7-13-26)31(43)41-20-17-36(18-21-41)24-42(51(4)47)30-16-9-8-14-27(30)36/h5-9,12-14,16,25,28-29H,10-11,15,17-24,37-38H2,1-4H3,(H,39,45)(H,40,46)/t25?,28?,29-,51?/m1/s1.

What are the key properties of 1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate?

1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate has a molecular weight of 728.91 g/mol, XLogP of 2.21, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-methyl-1-[[(2R)-1-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyloxy]ethyl 2,6-diaminohexanoate is sourced from PubChem (CID 170408766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).