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

C57H82N12O19S3 — CID 170266377

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

(2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 170266377) has the molecular formula C57H82N12O19S3 and a molecular weight of 1335.55 g/mol. Its IUPAC name is (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
• PubChem CID: 170266377
• Molecular Formula: C57H82N12O19S3
• Molecular Weight: 1335.55 g/mol
• Exact Mass: 1334.50
• IUPAC Name: (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
• SMILES: Cc1cc(OCCCC(=O)NCCNC(=O)C(CS(=O)(=O)O)NC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)cc(C)c1S(=O)(=O)N[C@H](CNC(=O)CCCCc1ccc2c(n1)NCCC2)C(=O)O
• InChI: InChI=1S/C57H82N12O19S3/c1-37-27-44(28-38(2)53(37)91(86,87)65-45(56(81)82)30-61-48(71)9-4-3-8-41-16-13-40-7-5-17-59-54(40)62-41)88-26-6-10-47(70)58-18-19-60-55(80)46(36-90(83,84)85)64-57(89)63-42-14-11-39(12-15-42)29-43-31-68(34-51(76)77)23-22-66(32-49(72)73)20-21-67(33-50(74)75)24-25-69(43)35-52(78)79/h11-16,27-28,43,45-46,65H,3-10,17-26,29-36H2,1-2H3,(H,58,70)(H,59,62)(H,60,80)(H,61,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,81,82)(H2,63,64,89)(H,83,84,85)/t43?,45-,46?/m1/s1
• InChIKey: DKZFQRRTPJRQBF-BPHVDGNJSA-N
• XLogP: -0.58
• TPSA: 445.51 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.55
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

The IUPAC name of (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 170266377) is (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

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

The canonical SMILES for (2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is Cc1cc(OCCCC(=O)NCCNC(=O)C(CS(=O)(=O)O)NC(=S)Nc2ccc(CC3CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O)cc2)cc(C)c1S(=O)(=O)N[C@H](CNC(=O)CCCCc1ccc2c(n1)NCCC2)C(=O)O.

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

The InChIKey is DKZFQRRTPJRQBF-BPHVDGNJSA-N. The full InChI is InChI=1S/C57H82N12O19S3/c1-37-27-44(28-38(2)53(37)91(86,87)65-45(56(81)82)30-61-48(71)9-4-3-8-41-16-13-40-7-5-17-59-54(40)62-41)88-26-6-10-47(70)58-18-19-60-55(80)46(36-90(83,84)85)64-57(89)63-42-14-11-39(12-15-42)29-43-31-68(34-51(76)77)23-22-66(32-49(72)73)20-21-67(33-50(74)75)24-25-69(43)35-52(78)79/h11-16,27-28,43,45-46,65H,3-10,17-26,29-36H2,1-2H3,(H,58,70)(H,59,62)(H,60,80)(H,61,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,81,82)(H2,63,64,89)(H,83,84,85)/t43?,45-,46?/m1/s1.

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

(2R)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[[3-sulfo-2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 1335.55 g/mol, XLogP of -0.58, 34 rotatable bonds, 13 hydrogen bond donors, and 20 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-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 170266377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).