5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C53H82N14O21 — CID 59359603

About 5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 59359603) has the molecular formula C53H82N14O21 and a molecular weight of 1251.32 g/mol. Its IUPAC name is 5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• PubChem CID: 59359603
• Molecular Formula: C53H82N14O21
• Molecular Weight: 1251.32 g/mol
• Exact Mass: 1250.58
• IUPAC Name: 5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)NCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C53H82N14O21/c1-33(58-49(81)38(24-43(71)72)59-42(70)31-88-21-20-87-19-9-54)47(79)60-37(23-35-25-55-32-57-35)51(83)63-40(30-69)52(84)61-36(22-34-6-3-2-4-7-34)50(82)62-39(29-68)48(80)56-10-5-8-41(53(85)86)67-17-15-65(27-45(75)76)13-11-64(26-44(73)74)12-14-66(16-18-67)28-46(77)78/h2-4,6-7,25,32-33,36-41,68-69H,5,8-24,26-31,54H2,1H3,(H,55,57)(H,56,80)(H,58,81)(H,59,70)(H,60,79)(H,61,84)(H,62,82)(H,63,83)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,85,86)/t33-,36-,37-,38-,39+,40-,41?/m0/s1
• InChIKey: CRFCWDCPHLNSEP-KJZYSGDFSA-N
• XLogP: -7.60
• TPSA: 516.78 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.32
LogP ≤ 5	-7.60
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The IUPAC name of 5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 59359603) is 5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

What is the SMILES notation for 5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The canonical SMILES for 5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)C(=O)NCCCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The InChIKey is CRFCWDCPHLNSEP-KJZYSGDFSA-N. The full InChI is InChI=1S/C53H82N14O21/c1-33(58-49(81)38(24-43(71)72)59-42(70)31-88-21-20-87-19-9-54)47(79)60-37(23-35-25-55-32-57-35)51(83)63-40(30-69)52(84)61-36(22-34-6-3-2-4-7-34)50(82)62-39(29-68)48(80)56-10-5-8-41(53(85)86)67-17-15-65(27-45(75)76)13-11-64(26-44(73)74)12-14-66(16-18-67)28-46(77)78/h2-4,6-7,25,32-33,36-41,68-69H,5,8-24,26-31,54H2,1H3,(H,55,57)(H,56,80)(H,58,81)(H,59,70)(H,60,79)(H,61,84)(H,62,82)(H,63,83)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,85,86)/t33-,36-,37-,38-,39+,40-,41?/m0/s1.

What are the key properties of 5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 1251.32 g/mol, XLogP of -7.60, 39 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 59359603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).