(2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid

C53H63Cl2N9O17S — CID 162501045

About (2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid

(2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid (PubChem CID 162501045) has the molecular formula C53H63Cl2N9O17S and a molecular weight of 1201.11 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid
• PubChem CID: 162501045
• Molecular Formula: C53H63Cl2N9O17S
• Molecular Weight: 1201.11 g/mol
• Exact Mass: 1199.34
• IUPAC Name: (2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCOCCOc3cccc(CNC(=O)c4cc(Cl)c(C(=O)N[C@@H](CNC(=O)c5cc(O)cc(O)c5)C(=O)O)c(Cl)c4)c3)cc2)CN(CC(=O)O)CC1
• InChI: InChI=1S/C53H63Cl2N9O17S/c54-41-22-35(23-42(55)48(41)51(77)60-43(52(78)79)26-58-49(75)34-20-38(65)24-39(66)21-34)50(76)57-25-33-2-1-3-40(19-33)81-17-16-80-15-8-56-53(82)59-36-6-4-32(5-7-36)18-37-27-63(30-46(71)72)12-11-61(28-44(67)68)9-10-62(29-45(69)70)13-14-64(37)31-47(73)74/h1-7,19-24,37,43,65-66H,8-18,25-31H2,(H,57,76)(H,58,75)(H,60,77)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,78,79)(H2,56,59,82)/t37?,43-/m0/s1
• InChIKey: PIJZMWQJGJYTAL-GPQVWERHSA-N
• XLogP: 1.80
• TPSA: 369.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.11
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid?

The IUPAC name of (2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid (CID 162501045) is (2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NCCOCCOc3cccc(CNC(=O)c4cc(Cl)c(C(=O)N[C@@H](CNC(=O)c5cc(O)cc(O)c5)C(=O)O)c(Cl)c4)c3)cc2)CN(CC(=O)O)CC1.

What is the InChIKey of (2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid?

The InChIKey is PIJZMWQJGJYTAL-GPQVWERHSA-N. The full InChI is InChI=1S/C53H63Cl2N9O17S/c54-41-22-35(23-42(55)48(41)51(77)60-43(52(78)79)26-58-49(75)34-20-38(65)24-39(66)21-34)50(76)57-25-33-2-1-3-40(19-33)81-17-16-80-15-8-56-53(82)59-36-6-4-32(5-7-36)18-37-27-63(30-46(71)72)12-11-61(28-44(67)68)9-10-62(29-45(69)70)13-14-64(37)31-47(73)74/h1-7,19-24,37,43,65-66H,8-18,25-31H2,(H,57,76)(H,58,75)(H,60,77)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,78,79)(H2,56,59,82)/t37?,43-/m0/s1.

What are the key properties of (2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid?

(2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid has a molecular weight of 1201.11 g/mol, XLogP of 1.80, 27 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-dichloro-4-[[3-[2-[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethoxy]ethoxy]phenyl]methylcarbamoyl]benzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 162501045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).