(2R)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid

C134H220N18O37S4 — CID 158618467

About (2R)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid

(2R)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid (PubChem CID 158618467) has the molecular formula C134H220N18O37S4 and a molecular weight of 2803.59 g/mol. Its IUPAC name is (2R)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid
• PubChem CID: 158618467
• Molecular Formula: C134H220N18O37S4
• Molecular Weight: 2803.59 g/mol
• Exact Mass: 2801.48
• IUPAC Name: (2R)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)CCCN)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.Cc1cc(OCCCC(=O)NCCCC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)CCCCc1ccc2c(n1)CCCC2)C(=O)OC(C)(C)C.Cc1cc(OCCCC(=O)O)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)CCCCc1ccc2c(n1)CCCC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C67H109N9O18S2.C34H64N6O11S.C33H47N3O8S/c1-47-39-51(40-48(2)62(47)96(88,89)72-53(63(84)94-67(12,13)14)41-69-57(79)25-18-16-22-50-28-27-49-21-15-17-23-52(49)70-50)90-38-20-26-56(78)68-29-19-24-55(77)54(46-95(85,86)87)71-58(80)42-73-30-32-74(43-59(81)91-64(3,4)5)34-36-76(45-61(83)93-66(9,10)11)37-35-75(33-31-73)44-60(82)92-65(6,7)8;1-32(2,3)49-29(43)22-38-15-13-37(21-28(42)36-26(25-52(46,47)48)27(41)11-10-12-35)14-16-39(23-30(44)50-33(4,5)6)18-20-40(19-17-38)24-31(45)51-34(7,8)9;1-22-19-26(43-18-10-15-30(38)39)20-23(2)31(22)45(41,42)36-28(32(40)44-33(3,4)5)21-34-29(37)14-9-7-12-25-17-16-24-11-6-8-13-27(24)35-25/h27-28,39-40,53-54,72H,15-26,29-38,41-46H2,1-14H3,(H,68,78)(H,69,79)(H,71,80)(H,85,86,87);26H,10-25,35H2,1-9H3,(H,36,42)(H,46,47,48);16-17,19-20,28,36H,6-15,18,21H2,1-5H3,(H,34,37)(H,38,39)/t53-,54-;26-;28-/m000/s1
• InChIKey: HXROOBCMWPGYBZ-FKRBJGRNSA-N
• XLogP: 8.59
• TPSA: 724.60 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 45
• Rotatable Bonds: 63
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2803.59
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	45

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)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid?

The IUPAC name of (2R)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid (CID 158618467) is (2R)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid.

What is the SMILES notation for (2R)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid?

The canonical SMILES for (2R)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)N[C@@H](CS(=O)(=O)O)C(=O)CCCN)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.Cc1cc(OCCCC(=O)NCCCC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)CCCCc1ccc2c(n1)CCCC2)C(=O)OC(C)(C)C.Cc1cc(OCCCC(=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)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid?

The InChIKey is HXROOBCMWPGYBZ-FKRBJGRNSA-N. The full InChI is InChI=1S/C67H109N9O18S2.C34H64N6O11S.C33H47N3O8S/c1-47-39-51(40-48(2)62(47)96(88,89)72-53(63(84)94-67(12,13)14)41-69-57(79)25-18-16-22-50-28-27-49-21-15-17-23-52(49)70-50)90-38-20-26-56(78)68-29-19-24-55(77)54(46-95(85,86)87)71-58(80)42-73-30-32-74(43-59(81)91-64(3,4)5)34-36-76(45-61(83)93-66(9,10)11)37-35-75(33-31-73)44-60(82)92-65(6,7)8;1-32(2,3)49-29(43)22-38-15-13-37(21-28(42)36-26(25-52(46,47)48)27(41)11-10-12-35)14-16-39(23-30(44)50-33(4,5)6)18-20-40(19-17-38)24-31(45)51-34(7,8)9;1-22-19-26(43-18-10-15-30(38)39)20-23(2)31(22)45(41,42)36-28(32(40)44-33(3,4)5)21-34-29(37)14-9-7-12-25-17-16-24-11-6-8-13-27(24)35-25/h27-28,39-40,53-54,72H,15-26,29-38,41-46H2,1-14H3,(H,68,78)(H,69,79)(H,71,80)(H,85,86,87);26H,10-25,35H2,1-9H3,(H,36,42)(H,46,47,48);16-17,19-20,28,36H,6-15,18,21H2,1-5H3,(H,34,37)(H,38,39)/t53-,54-;26-;28-/m000/s1.

What are the key properties of (2R)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid?

(2R)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid has a molecular weight of 2803.59 g/mol, XLogP of 8.59, 63 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid;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]butanoic acid;(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-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexane-1-sulfonic acid is sourced from PubChem (CID 158618467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).