(2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C62H97N13O25 — CID 171346062

About (2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 171346062) has the molecular formula C62H97N13O25 and a molecular weight of 1424.52 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 171346062
• Molecular Formula: C62H97N13O25
• Molecular Weight: 1424.52 g/mol
• Exact Mass: 1423.67
• IUPAC Name: (2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: NCCCC[C@H](NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C62H97N13O25/c63-24-8-6-13-40(66-48(77)20-19-46(61(98)99)75-33-31-73(37-53(86)87)29-27-72(36-52(84)85)28-30-74(32-34-75)38-54(88)89)56(91)69-45(35-39-11-3-1-4-12-39)58(93)68-42(17-22-50(80)81)57(92)67-41(16-21-49(78)79)55(90)65-26-9-2-5-15-47(76)64-25-10-7-14-43(59(94)95)70-62(100)71-44(60(96)97)18-23-51(82)83/h1,3-4,11-12,40-46H,2,5-10,13-38,63H2,(H,64,76)(H,65,90)(H,66,77)(H,67,92)(H,68,93)(H,69,91)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,94,95)(H,96,97)(H,98,99)(H2,70,71,100)/t40-,41-,42-,43-,44-,45+,46?/m0/s1
• InChIKey: UCLPFWRDYJMKPZ-JZEGWMMISA-N
• XLogP: -3.23
• TPSA: 590.41 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 49
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.52
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

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)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 171346062) is (2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NCCCC[C@H](NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is UCLPFWRDYJMKPZ-JZEGWMMISA-N. The full InChI is InChI=1S/C62H97N13O25/c63-24-8-6-13-40(66-48(77)20-19-46(61(98)99)75-33-31-73(37-53(86)87)29-27-72(36-52(84)85)28-30-74(32-34-75)38-54(88)89)56(91)69-45(35-39-11-3-1-4-12-39)58(93)68-42(17-22-50(80)81)57(92)67-41(16-21-49(78)79)55(90)65-26-9-2-5-15-47(76)64-25-10-7-14-43(59(94)95)70-62(100)71-44(60(96)97)18-23-51(82)83/h1,3-4,11-12,40-46H,2,5-10,13-38,63H2,(H,64,76)(H,65,90)(H,66,77)(H,67,92)(H,68,93)(H,69,91)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,94,95)(H,96,97)(H,98,99)(H2,70,71,100)/t40-,41-,42-,43-,44-,45+,46?/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1424.52 g/mol, XLogP of -3.23, 49 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[6-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 171346062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).