(2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid

C126H198N18O44S6 — CID 159394909

About (2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid

(2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid (PubChem CID 159394909) has the molecular formula C126H198N18O44S6 and a molecular weight of 2861.45 g/mol. Its IUPAC name is (2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid
• PubChem CID: 159394909
• Molecular Formula: C126H198N18O44S6
• Molecular Weight: 2861.45 g/mol
• Exact Mass: 2859.21
• IUPAC Name: (2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid
• SMILES: Cc1cc(OCCCC(=O)NCCCC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@@H](CC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CS(=O)(=O)O)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)CCCCc1ccc2c(n1)CCCC2)C(=O)O.Cc1cc(OCCCC(=O)NCCCC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@@H](CC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)CS(=O)(=O)O)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)CCCCc1ccc2c(n1)CCCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C71H115N9O22S3.C55H83N9O22S3/c1-49-39-55(40-50(2)65(49)105(96,97)76-57(67(89)102-71(12,13)14)42-73-61(84)25-18-16-22-53-28-27-51-21-15-17-23-56(51)74-53)98-38-20-26-60(83)72-29-19-24-59(82)58(48-104(93,94)95)75-66(88)52(47-103(90,91)92)41-54(81)43-77-30-32-78(44-62(85)99-68(3,4)5)34-36-80(46-64(87)101-70(9,10)11)37-35-79(33-31-77)45-63(86)100-69(6,7)8;1-37-27-43(28-38(2)53(37)89(84,85)60-45(55(76)77)30-57-49(68)13-6-4-10-41-16-15-39-9-3-5-11-44(39)58-41)86-26-8-14-48(67)56-17-7-12-47(66)46(36-88(81,82)83)59-54(75)40(35-87(78,79)80)29-42(65)31-61-18-20-62(32-50(69)70)22-24-64(34-52(73)74)25-23-63(21-19-61)33-51(71)72/h27-28,39-40,52,57-58,76H,15-26,29-38,41-48H2,1-14H3,(H,72,83)(H,73,84)(H,75,88)(H,90,91,92)(H,93,94,95);15-16,27-28,40,45-46,60H,3-14,17-26,29-36H2,1-2H3,(H,56,67)(H,57,68)(H,59,75)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H,78,79,80)(H,81,82,83)/t52-,57-,58-;40-,45-,46-/m00/s1
• InChIKey: LMOWCWRKBJLZFC-HPDMYMFXSA-N
• XLogP: 2.58
• TPSA: 877.26 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 46
• Rotatable Bonds: 74
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2861.45
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid?

The IUPAC name of (2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid (CID 159394909) is (2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid is Cc1cc(OCCCC(=O)NCCCC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@@H](CC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CS(=O)(=O)O)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)CCCCc1ccc2c(n1)CCCC2)C(=O)O.Cc1cc(OCCCC(=O)NCCCC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@@H](CC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)CS(=O)(=O)O)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)CCCCc1ccc2c(n1)CCCC2)C(=O)OC(C)(C)C.

What is the InChIKey of (2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid?

The InChIKey is LMOWCWRKBJLZFC-HPDMYMFXSA-N. The full InChI is InChI=1S/C71H115N9O22S3.C55H83N9O22S3/c1-49-39-55(40-50(2)65(49)105(96,97)76-57(67(89)102-71(12,13)14)42-73-61(84)25-18-16-22-53-28-27-51-21-15-17-23-56(51)74-53)98-38-20-26-60(83)72-29-19-24-59(82)58(48-104(93,94)95)75-66(88)52(47-103(90,91)92)41-54(81)43-77-30-32-78(44-62(85)99-68(3,4)5)34-36-80(46-64(87)101-70(9,10)11)37-35-79(33-31-77)45-63(86)100-69(6,7)8;1-37-27-43(28-38(2)53(37)89(84,85)60-45(55(76)77)30-57-49(68)13-6-4-10-41-16-15-39-9-3-5-11-44(39)58-41)86-26-8-14-48(67)56-17-7-12-47(66)46(36-88(81,82)83)59-54(75)40(35-87(78,79)80)29-42(65)31-61-18-20-62(32-50(69)70)22-24-64(34-52(73)74)25-23-63(21-19-61)33-51(71)72/h27-28,39-40,52,57-58,76H,15-26,29-38,41-48H2,1-14H3,(H,72,83)(H,73,84)(H,75,88)(H,90,91,92)(H,93,94,95);15-16,27-28,40,45-46,60H,3-14,17-26,29-36H2,1-2H3,(H,56,67)(H,57,68)(H,59,75)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H,78,79,80)(H,81,82,83)/t52-,57-,58-;40-,45-,46-/m00/s1.

What are the key properties of (2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid?

(2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 2861.45 g/mol, XLogP of 2.58, 74 rotatable bonds, 16 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-6-[4-[3,5-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propan-2-yl]sulfamoyl]phenoxy]butanoylamino]-3-oxo-1-sulfohexan-2-yl]carbamoyl]-4-oxo-5-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentane-1-sulfonic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 159394909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).