bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride

C143H191Cl8F5N18O27S5 — CID 157450228

About bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride

bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride (PubChem CID 157450228) has the molecular formula C143H191Cl8F5N18O27S5 and a molecular weight of 3133.15 g/mol. Its IUPAC name is bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride.

Molecular Properties

• Compound Name: bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride
• PubChem CID: 157450228
• Molecular Formula: C143H191Cl8F5N18O27S5
• Molecular Weight: 3133.15 g/mol
• Exact Mass: 3127.02
• IUPAC Name: bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)O.CC(C)(C)OC(=O)N[C@@H](CCCCNS(=O)(=O)c1ccccc1F)C(=O)O.COc1ccc2c(c1)CC[C@@H](N)[C@H]2Cc1cccnc1.COc1ccc2c(c1)CC[C@@H](NC(=O)[C@@H](N)CCCCNS(=O)(=O)c1ccccc1F)[C@H]2Cc1cccnc1.COc1ccc2c(c1)CC[C@@H](NC(=O)[C@@H](N)CCCCNS(=O)(=O)c1ccccc1F)[C@H]2Cc1cccnc1.COc1ccc2c(c1)CC[C@@H](NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1F)NC(=O)OC(C)(C)C)[C@H]2Cc1cccnc1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.O=S(=O)(Cl)c1ccccc1F
• InChI: InChI=1S/C34H43FN4O6S.2C29H35FN4O4S.C17H25FN2O6S.C17H20N2O.C11H22N2O4.C6H4ClFO2S.7ClH/c1-34(2,3)45-33(41)39-30(12-7-8-19-37-46(42,43)31-13-6-5-11-28(31)35)32(40)38-29-17-14-24-21-25(44-4)15-16-26(24)27(29)20-23-10-9-18-36-22-23;2*1-38-22-12-13-23-21(18-22)11-14-27(24(23)17-20-7-6-15-32-19-20)34-29(35)26(31)9-4-5-16-33-39(36,37)28-10-3-2-8-25(28)30;1-17(2,3)26-16(23)20-13(15(21)22)9-6-7-11-19-27(24,25)14-10-5-4-8-12(14)18;1-20-14-5-6-15-13(10-14)4-7-17(18)16(15)9-12-3-2-8-19-11-12;1-11(2,3)17-10(16)13-8(9(14)15)6-4-5-7-12;7-11(9,10)6-4-2-1-3-5(6)8;;;;;;;/h5-6,9-11,13,15-16,18,21-22,27,29-30,37H,7-8,12,14,17,19-20H2,1-4H3,(H,38,40)(H,39,41);2*2-3,6-8,10,12-13,15,18-19,24,26-27,33H,4-5,9,11,14,16-17,31H2,1H3,(H,34,35);4-5,8,10,13,19H,6-7,9,11H2,1-3H3,(H,20,23)(H,21,22);2-3,5-6,8,10-11,16-17H,4,7,9,18H2,1H3;8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15);1-4H;7*1H/t27-,29+,30-;2*24-,26-,27+;13-;16-,17+;8-;;;;;;;;/m000000......../s1
• InChIKey: RDSONCBSVPLZSF-LOEGOJHQSA-N
• XLogP: 22.70
• TPSA: 688.27 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 56
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3133.15
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride?

The IUPAC name of bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride (CID 157450228) is bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride.

What is the SMILES notation for bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride?

The canonical SMILES for bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)O.CC(C)(C)OC(=O)N[C@@H](CCCCNS(=O)(=O)c1ccccc1F)C(=O)O.COc1ccc2c(c1)CC[C@@H](N)[C@H]2Cc1cccnc1.COc1ccc2c(c1)CC[C@@H](NC(=O)[C@@H](N)CCCCNS(=O)(=O)c1ccccc1F)[C@H]2Cc1cccnc1.COc1ccc2c(c1)CC[C@@H](NC(=O)[C@@H](N)CCCCNS(=O)(=O)c1ccccc1F)[C@H]2Cc1cccnc1.COc1ccc2c(c1)CC[C@@H](NC(=O)[C@H](CCCCNS(=O)(=O)c1ccccc1F)NC(=O)OC(C)(C)C)[C@H]2Cc1cccnc1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.O=S(=O)(Cl)c1ccccc1F.

What is the InChIKey of bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride?

The InChIKey is RDSONCBSVPLZSF-LOEGOJHQSA-N. The full InChI is InChI=1S/C34H43FN4O6S.2C29H35FN4O4S.C17H25FN2O6S.C17H20N2O.C11H22N2O4.C6H4ClFO2S.7ClH/c1-34(2,3)45-33(41)39-30(12-7-8-19-37-46(42,43)31-13-6-5-11-28(31)35)32(40)38-29-17-14-24-21-25(44-4)15-16-26(24)27(29)20-23-10-9-18-36-22-23;2*1-38-22-12-13-23-21(18-22)11-14-27(24(23)17-20-7-6-15-32-19-20)34-29(35)26(31)9-4-5-16-33-39(36,37)28-10-3-2-8-25(28)30;1-17(2,3)26-16(23)20-13(15(21)22)9-6-7-11-19-27(24,25)14-10-5-4-8-12(14)18;1-20-14-5-6-15-13(10-14)4-7-17(18)16(15)9-12-3-2-8-19-11-12;1-11(2,3)17-10(16)13-8(9(14)15)6-4-5-7-12;7-11(9,10)6-4-2-1-3-5(6)8;;;;;;;/h5-6,9-11,13,15-16,18,21-22,27,29-30,37H,7-8,12,14,17,19-20H2,1-4H3,(H,38,40)(H,39,41);2*2-3,6-8,10,12-13,15,18-19,24,26-27,33H,4-5,9,11,14,16-17,31H2,1H3,(H,34,35);4-5,8,10,13,19H,6-7,9,11H2,1-3H3,(H,20,23)(H,21,22);2-3,5-6,8,10-11,16-17H,4,7,9,18H2,1H3;8H,4-7,12H2,1-3H3,(H,13,16)(H,14,15);1-4H;7*1H/t27-,29+,30-;2*24-,26-,27+;13-;16-,17+;8-;;;;;;;;/m000000......../s1.

What are the key properties of bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride?

bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride has a molecular weight of 3133.15 g/mol, XLogP of 22.70, 56 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S)-2-amino-6-[(2-fluorophenyl)sulfonylamino]-N-[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]hexanamide);(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;tert-butyl N-[(2S)-6-[(2-fluorophenyl)sulfonylamino]-1-[[(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-1-oxohexan-2-yl]carbamate;2-fluorobenzenesulfonyl chloride;(2S)-6-[(2-fluorophenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;(1S,2R)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;heptahydrochloride is sourced from PubChem (CID 157450228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).