(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid

C118H185N19O38S4 — CID 159858012

About (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid

(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid (PubChem CID 159858012) has the molecular formula C118H185N19O38S4 and a molecular weight of 2606.14 g/mol. Its IUPAC name is (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid
• PubChem CID: 159858012
• Molecular Formula: C118H185N19O38S4
• Molecular Weight: 2606.14 g/mol
• Exact Mass: 2604.20
• IUPAC Name: (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid
• SMILES: Cc1cc(OCCCC(=O)NCCCC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)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)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)N(C(=O)OC(C)(C)C)CCC2)C(=O)O
• InChI: InChI=1S/C67H108N10O20S2.C51H77N9O18S2/c1-46-38-50(39-47(2)60(46)99(91,92)72-51(62(85)86)40-69-55(80)23-16-15-21-49-26-25-48-20-18-28-77(61(48)70-49)63(87)97-67(12,13)14)93-37-19-24-54(79)68-27-17-22-53(78)52(45-98(88,89)90)71-56(81)41-73-29-31-74(42-57(82)94-64(3,4)5)33-35-76(44-59(84)96-66(9,10)11)36-34-75(32-30-73)43-58(83)95-65(6,7)8;1-35-27-39(28-36(2)50(35)80(76,77)56-41(51(71)72)29-53-45(63)13-6-4-10-38-16-15-37-9-3-5-11-40(37)54-38)78-26-8-14-44(62)52-17-7-12-43(61)42(34-79(73,74)75)55-46(64)30-57-18-20-58(31-47(65)66)22-24-60(33-49(69)70)25-23-59(21-19-57)32-48(67)68/h25-26,38-39,51-52,72H,15-24,27-37,40-45H2,1-14H3,(H,68,79)(H,69,80)(H,71,81)(H,85,86)(H,88,89,90);15-16,27-28,41-42,56H,3-14,17-26,29-34H2,1-2H3,(H,52,62)(H,53,63)(H,55,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74,75)/t51-,52-;41-,42-/m00/s1
• InChIKey: NQTWSDAYAJTXDX-UQJSUZTCSA-N
• XLogP: 3.20
• TPSA: 774.92 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 41
• Rotatable Bonds: 64
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2606.14
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	41

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 (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid (CID 159858012) is (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid is Cc1cc(OCCCC(=O)NCCCC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)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)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)N(C(=O)OC(C)(C)C)CCC2)C(=O)O.

What is the InChIKey of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid?

The InChIKey is NQTWSDAYAJTXDX-UQJSUZTCSA-N. The full InChI is InChI=1S/C67H108N10O20S2.C51H77N9O18S2/c1-46-38-50(39-47(2)60(46)99(91,92)72-51(62(85)86)40-69-55(80)23-16-15-21-49-26-25-48-20-18-28-77(61(48)70-49)63(87)97-67(12,13)14)93-37-19-24-54(79)68-27-17-22-53(78)52(45-98(88,89)90)71-56(81)41-73-29-31-74(42-57(82)94-64(3,4)5)33-35-76(44-59(84)96-66(9,10)11)36-34-75(32-30-73)43-58(83)95-65(6,7)8;1-35-27-39(28-36(2)50(35)80(76,77)56-41(51(71)72)29-53-45(63)13-6-4-10-38-16-15-37-9-3-5-11-40(37)54-38)78-26-8-14-44(62)52-17-7-12-43(61)42(34-79(73,74)75)55-46(64)30-57-18-20-58(31-47(65)66)22-24-60(33-49(69)70)25-23-59(21-19-57)32-48(67)68/h25-26,38-39,51-52,72H,15-24,27-37,40-45H2,1-14H3,(H,68,79)(H,69,80)(H,71,81)(H,85,86)(H,88,89,90);15-16,27-28,41-42,56H,3-14,17-26,29-34H2,1-2H3,(H,52,62)(H,53,63)(H,55,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74,75)/t51-,52-;41-,42-/m00/s1.

What are the key properties of (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid?

(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid has a molecular weight of 2606.14 g/mol, XLogP of 3.20, 64 rotatable bonds, 15 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]propanoic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]amino]butoxy]phenyl]sulfonylamino]-3-[5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoylamino]propanoic acid is sourced from PubChem (CID 159858012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).