(2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid

C39H61N9O12S — CID 154642450

About (2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 154642450) has the molecular formula C39H61N9O12S and a molecular weight of 880.03 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 154642450
• Molecular Formula: C39H61N9O12S
• Molecular Weight: 880.03 g/mol
• Exact Mass: 879.42
• IUPAC Name: (2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: CSCC[C@H](NC(=O)c1cccc2c1CCN(C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C39H61N9O12S/c1-61-20-9-30(38(58)41-21-32(49)42-31(39(59)60)7-2-3-10-40)43-37(57)29-6-4-5-27-22-48(11-8-28(27)29)33(50)23-44-12-14-45(24-34(51)52)16-18-47(26-36(55)56)19-17-46(15-13-44)25-35(53)54/h4-6,30-31H,2-3,7-26,40H2,1H3,(H,41,58)(H,42,49)(H,43,57)(H,51,52)(H,53,54)(H,55,56)(H,59,60)/t30-,31-/m0/s1
• InChIKey: NUAAJWAICMSNBQ-CONSDPRKSA-N
• XLogP: -2.29
• TPSA: 295.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.03
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid (CID 154642450) is (2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid is CSCC[C@H](NC(=O)c1cccc2c1CCN(C(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is NUAAJWAICMSNBQ-CONSDPRKSA-N. The full InChI is InChI=1S/C39H61N9O12S/c1-61-20-9-30(38(58)41-21-32(49)42-31(39(59)60)7-2-3-10-40)43-37(57)29-6-4-5-27-22-48(11-8-28(27)29)33(50)23-44-12-14-45(24-34(51)52)16-18-47(26-36(55)56)19-17-46(15-13-44)25-35(53)54/h4-6,30-31H,2-3,7-26,40H2,1H3,(H,41,58)(H,42,49)(H,43,57)(H,51,52)(H,53,54)(H,55,56)(H,59,60)/t30-,31-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid?

(2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 880.03 g/mol, XLogP of -2.29, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 154642450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).