(3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine

C58H75Cl4F4N10O12S2- — CID 155047254

About (3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine

(3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine (PubChem CID 155047254) has the molecular formula C58H75Cl4F4N10O12S2- and a molecular weight of 1386.23 g/mol. Its IUPAC name is (3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine
• PubChem CID: 155047254
• Molecular Formula: C58H75Cl4F4N10O12S2-
• Molecular Weight: 1386.23 g/mol
• Exact Mass: 1383.37
• IUPAC Name: (3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine
• SMILES: N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2c(F)cc(N(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cc(F)c(O[C@H]4c5cc(Cl)cc(Cl)c5C[C@@H]4N4CCC[C@@H](N)C4)c(F)c3)S(=O)[O-])cc2F)C1
• InChI: InChI=1S/C58H76Cl4F4N10O12S2/c59-35-23-43-41(45(61)25-35)31-51(74-12-3-5-37(67)33-74)53(43)87-55-47(63)27-39(28-48(55)64)76(89(79)80)14-18-86-22-21-84-16-10-72-58(78)70-8-2-1-7-69-57(77)71-9-15-83-19-20-85-17-11-73-90(81,82)40-29-49(65)56(50(66)30-40)88-54-44-24-36(60)26-46(62)42(44)32-52(54)75-13-4-6-38(68)34-75/h23-30,37-38,51-54,73H,1-22,31-34,67-68H2,(H,79,80)(H2,69,71,77)(H2,70,72,78)/p-1/t37-,38-,51+,52+,53+,54+/m1/s1
• InChIKey: KQRCTRHDWHDQBH-AWKDGOIGSA-M
• XLogP: 6.82
• TPSA: 285.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1386.23
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine?

The IUPAC name of (3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine (CID 155047254) is (3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine.

What is the SMILES notation for (3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine?

The canonical SMILES for (3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine is N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2c(F)cc(N(CCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cc(F)c(O[C@H]4c5cc(Cl)cc(Cl)c5C[C@@H]4N4CCC[C@@H](N)C4)c(F)c3)S(=O)[O-])cc2F)C1.

What is the InChIKey of (3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine?

The InChIKey is KQRCTRHDWHDQBH-AWKDGOIGSA-M. The full InChI is InChI=1S/C58H76Cl4F4N10O12S2/c59-35-23-43-41(45(61)25-35)31-51(74-12-3-5-37(67)33-74)53(43)87-55-47(63)27-39(28-48(55)64)76(89(79)80)14-18-86-22-21-84-16-10-72-58(78)70-8-2-1-7-69-57(77)71-9-15-83-19-20-85-17-11-73-90(81,82)40-29-49(65)56(50(66)30-40)88-54-44-24-36(60)26-46(62)42(44)32-52(54)75-13-4-6-38(68)34-75/h23-30,37-38,51-54,73H,1-22,31-34,67-68H2,(H,79,80)(H2,69,71,77)(H2,70,72,78)/p-1/t37-,38-,51+,52+,53+,54+/m1/s1.

What are the key properties of (3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine?

(3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine has a molecular weight of 1386.23 g/mol, XLogP of 6.82, 33 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(1S,2S)-1-[4-[2-[2-[2-[4-[2-[2-[2-[[4-[[(1S,2S)-2-[(3R)-3-aminopiperidin-1-yl]-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]-3,5-difluorophenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butylcarbamoylamino]ethoxy]ethoxy]ethyl-sulfinatoamino]-2,6-difluorophenoxy]-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]piperidine is sourced from PubChem (CID 155047254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).