(2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid

C53H75N11O18S2 — CID 170265940

About (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid

(2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid (PubChem CID 170265940) has the molecular formula C53H75N11O18S2 and a molecular weight of 1218.38 g/mol. Its IUPAC name is (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 170265940
• Molecular Formula: C53H75N11O18S2
• Molecular Weight: 1218.38 g/mol
• Exact Mass: 1217.47
• IUPAC Name: (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
• SMILES: Cc1cc(OCCCC(=O)NCCNC(=O)C(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)c1ccc(CCc2ccc3c(n2)NCCC3)cc1)C(=O)O
• InChI: InChI=1S/C53H75N11O18S2/c1-35-27-41(28-36(2)49(35)84(80,81)60-42(53(75)76)29-57-51(73)39-10-7-37(8-11-39)9-13-40-14-12-38-5-3-15-55-50(38)58-40)82-26-4-6-44(65)54-16-17-56-52(74)43(34-83(77,78)79)59-45(66)30-61-18-20-62(31-46(67)68)22-24-64(33-48(71)72)25-23-63(21-19-61)32-47(69)70/h7-8,10-12,14,27-28,42-43,60H,3-6,9,13,15-26,29-34H2,1-2H3,(H,54,65)(H,55,58)(H,56,74)(H,57,73)(H,59,66)(H,67,68)(H,69,70)(H,71,72)(H,75,76)(H,77,78,79)/t42-,43?/m1/s1
• InChIKey: MQQOUCHRGBKPFN-YXOISFJGSA-N
• XLogP: -1.76
• TPSA: 413.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.38
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid (CID 170265940) is (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid is Cc1cc(OCCCC(=O)NCCNC(=O)C(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)c1ccc(CCc2ccc3c(n2)NCCC3)cc1)C(=O)O.

What is the InChIKey of (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?

The InChIKey is MQQOUCHRGBKPFN-YXOISFJGSA-N. The full InChI is InChI=1S/C53H75N11O18S2/c1-35-27-41(28-36(2)49(35)84(80,81)60-42(53(75)76)29-57-51(73)39-10-7-37(8-11-39)9-13-40-14-12-38-5-3-15-55-50(38)58-40)82-26-4-6-44(65)54-16-17-56-52(74)43(34-83(77,78)79)59-45(66)30-61-18-20-62(31-46(67)68)22-24-64(33-48(71)72)25-23-63(21-19-61)32-47(69)70/h7-8,10-12,14,27-28,42-43,60H,3-6,9,13,15-26,29-34H2,1-2H3,(H,54,65)(H,55,58)(H,56,74)(H,57,73)(H,59,66)(H,67,68)(H,69,70)(H,71,72)(H,75,76)(H,77,78,79)/t42-,43?/m1/s1.

What are the key properties of (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?

(2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid has a molecular weight of 1218.38 g/mol, XLogP of -1.76, 30 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 170265940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).