2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid

C59H89N17O16 — CID 163683005

About 2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid

2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid (PubChem CID 163683005) has the molecular formula C59H89N17O16 and a molecular weight of 1292.46 g/mol. Its IUPAC name is 2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid
• PubChem CID: 163683005
• Molecular Formula: C59H89N17O16
• Molecular Weight: 1292.46 g/mol
• Exact Mass: 1291.67
• IUPAC Name: 2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid
• SMILES: CC(NC(=O)CC1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CCCCNC(=O)CNC(=O)CCC(=O)NCCc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCNC(=O)CNC(=O)CCC(=O)NCCc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C59H89N17O16/c1-38(71-51(82)29-40-18-24-75(34-54(85)86)26-27-76(25-19-40)35-55(87)88)57(90)73-45(7-3-5-21-64-53(84)33-68-50(81)15-13-48(79)66-23-17-42-31-62-37-70-42)58(91)74-46(28-39-8-10-43(77)11-9-39)59(92)72-44(56(60)89)6-2-4-20-63-52(83)32-67-49(80)14-12-47(78)65-22-16-41-30-61-36-69-41/h8-11,30-31,36-38,40,44-46,77H,2-7,12-29,32-35H2,1H3,(H2,60,89)(H,61,69)(H,62,70)(H,63,83)(H,64,84)(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,71,82)(H,72,92)(H,73,90)(H,74,91)(H,85,86)(H,87,88)
• InChIKey: JMJYRTWHWVHERJ-UHFFFAOYSA-N
• XLogP: -3.52
• TPSA: 492.76 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.46
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid?

The IUPAC name of 2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid (CID 163683005) is 2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid?

The canonical SMILES for 2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid is CC(NC(=O)CC1CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CCCCNC(=O)CNC(=O)CCC(=O)NCCc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCNC(=O)CNC(=O)CCC(=O)NCCc1cnc[nH]1)C(N)=O.

What is the InChIKey of 2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid?

The InChIKey is JMJYRTWHWVHERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H89N17O16/c1-38(71-51(82)29-40-18-24-75(34-54(85)86)26-27-76(25-19-40)35-55(87)88)57(90)73-45(7-3-5-21-64-53(84)33-68-50(81)15-13-48(79)66-23-17-42-31-62-37-70-42)58(91)74-46(28-39-8-10-43(77)11-9-39)59(92)72-44(56(60)89)6-2-4-20-63-52(83)32-67-49(80)14-12-47(78)65-22-16-41-30-61-36-69-41/h8-11,30-31,36-38,40,44-46,77H,2-7,12-29,32-35H2,1H3,(H2,60,89)(H,61,69)(H,62,70)(H,63,83)(H,64,84)(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,71,82)(H,72,92)(H,73,90)(H,74,91)(H,85,86)(H,87,88).

What are the key properties of 2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid?

2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid has a molecular weight of 1292.46 g/mol, XLogP of -3.52, 42 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[2-[[1-[[1-[[1-[[1-amino-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-1,4-diazonan-1-yl]acetic acid is sourced from PubChem (CID 163683005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).