(2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid

C46H67N9O17 — CID 130470548

About (2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 130470548) has the molecular formula C46H67N9O17 and a molecular weight of 1018.09 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 130470548
• Molecular Formula: C46H67N9O17
• Molecular Weight: 1018.09 g/mol
• Exact Mass: 1017.47
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1nccc2ccccc12)C(=O)CCCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C46H67N9O17/c56-37(13-12-36(45(70)71)54-25-23-52(29-41(62)63)21-19-51(28-40(60)61)20-22-53(24-26-54)30-42(64)65)48-16-5-3-10-38(57)55(27-35-32-8-2-1-7-31(32)15-17-47-35)18-6-4-9-33(43(66)67)49-46(72)50-34(44(68)69)11-14-39(58)59/h1-2,7-8,15,17,33-34,36H,3-6,9-14,16,18-30H2,(H,48,56)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H2,49,50,72)/t33-,34-,36?/m0/s1
• InChIKey: ANHUWFZFDMKGPB-AFLWYUAHSA-N
• XLogP: -0.20
• TPSA: 377.49 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.09
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid (CID 130470548) is (2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1nccc2ccccc12)C(=O)CCCCNC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is ANHUWFZFDMKGPB-AFLWYUAHSA-N. The full InChI is InChI=1S/C46H67N9O17/c56-37(13-12-36(45(70)71)54-25-23-52(29-41(62)63)21-19-51(28-40(60)61)20-22-53(24-26-54)30-42(64)65)48-16-5-3-10-38(57)55(27-35-32-8-2-1-7-31(32)15-17-47-35)18-6-4-9-33(43(66)67)49-46(72)50-34(44(68)69)11-14-39(58)59/h1-2,7-8,15,17,33-34,36H,3-6,9-14,16,18-30H2,(H,48,56)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H2,49,50,72)/t33-,34-,36?/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1018.09 g/mol, XLogP of -0.20, 30 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[5-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]pentanoyl-(isoquinolin-1-ylmethyl)amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 130470548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).