(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C62H88N12O18 — CID 177095414

About (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 177095414) has the molecular formula C62H88N12O18 and a molecular weight of 1289.45 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 177095414
• Molecular Formula: C62H88N12O18
• Molecular Weight: 1289.45 g/mol
• Exact Mass: 1288.63
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CN(CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CCNC(=O)c1ccc2c(c1)CCN(C(=O)CCCCC(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C2
• InChI: InChI=1S/C62H88N12O18/c1-69(24-21-63-52(76)38-70-26-28-71(39-55(80)81)30-32-73(41-57(84)85)33-31-72(29-27-70)40-56(82)83)25-22-65-58(86)46-15-16-47-37-74(23-19-45(47)36-46)53(77)12-5-4-11-51(75)66-50(35-42-13-14-43-8-2-3-9-44(43)34-42)59(87)64-20-7-6-10-48(60(88)89)67-62(92)68-49(61(90)91)17-18-54(78)79/h2-3,8-9,13-16,34,36,48-50H,4-7,10-12,17-33,35,37-41H2,1H3,(H,63,76)(H,64,87)(H,65,86)(H,66,75)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,88,89)(H,90,91)(H2,67,68,92)/t48-,49-,50-/m0/s1
• InChIKey: SZRPCFQOPBXCLB-HJENIEFXSA-N
• XLogP: -0.38
• TPSA: 417.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.45
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

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-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 177095414) is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is CN(CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)CCNC(=O)c1ccc2c(c1)CCN(C(=O)CCCCC(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C2.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is SZRPCFQOPBXCLB-HJENIEFXSA-N. The full InChI is InChI=1S/C62H88N12O18/c1-69(24-21-63-52(76)38-70-26-28-71(39-55(80)81)30-32-73(41-57(84)85)33-31-72(29-27-70)40-56(82)83)25-22-65-58(86)46-15-16-47-37-74(23-19-45(47)36-46)53(77)12-5-4-11-51(75)66-50(35-42-13-14-43-8-2-3-9-44(43)34-42)59(87)64-20-7-6-10-48(60(88)89)67-62(92)68-49(61(90)91)17-18-54(78)79/h2-3,8-9,13-16,34,36,48-50H,4-7,10-12,17-33,35,37-41H2,1H3,(H,63,76)(H,64,87)(H,65,86)(H,66,75)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,88,89)(H,90,91)(H2,67,68,92)/t48-,49-,50-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1289.45 g/mol, XLogP of -0.38, 36 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[6-[6-[2-[methyl-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethyl]amino]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 177095414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).