(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C47H67N9O16 — CID 175635217

About (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 175635217) has the molecular formula C47H67N9O16 and a molecular weight of 1014.10 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 175635217
• Molecular Formula: C47H67N9O16
• Molecular Weight: 1014.10 g/mol
• Exact Mass: 1013.47
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C47H67N9O16/c57-38(27-52-17-19-53(28-40(60)61)21-23-55(30-42(64)65)24-22-54(20-18-52)29-41(62)63)56-15-12-33(13-16-56)43(66)49-37(26-31-8-9-32-5-1-2-6-34(32)25-31)44(67)48-14-4-3-7-35(45(68)69)50-47(72)51-36(46(70)71)10-11-39(58)59/h1-2,5-6,8-9,25,33,35-37H,3-4,7,10-24,26-30H2,(H,48,67)(H,49,66)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,68,69)(H,70,71)(H2,50,51,72)/t35-,36-,37-/m0/s1
• InChIKey: VCBRCLPVWBNICD-FSEITFBQSA-N
• XLogP: -1.06
• TPSA: 356.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.10
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	10
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)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 175635217) is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C1CCN(C(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is VCBRCLPVWBNICD-FSEITFBQSA-N. The full InChI is InChI=1S/C47H67N9O16/c57-38(27-52-17-19-53(28-40(60)61)21-23-55(30-42(64)65)24-22-54(20-18-52)29-41(62)63)56-15-12-33(13-16-56)43(66)49-37(26-31-8-9-32-5-1-2-6-34(32)25-31)44(67)48-14-4-3-7-35(45(68)69)50-47(72)51-36(46(70)71)10-11-39(58)59/h1-2,5-6,8-9,25,33,35-37H,3-4,7,10-24,26-30H2,(H,48,67)(H,49,66)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,68,69)(H,70,71)(H2,50,51,72)/t35-,36-,37-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1014.10 g/mol, XLogP of -1.06, 25 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-naphthalen-2-yl-2-[[1-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]piperidine-4-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 175635217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).