2-[2-[[2-[[(2R)-1-amino-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-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]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-bromo-3,5-dioxohexan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C60H95BrN20O21 — CID 45107382

About 2-[2-[[2-[[(2R)-1-amino-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-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]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-bromo-3,5-dioxohexan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[2-[[2-[[(2R)-1-amino-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-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]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-bromo-3,5-dioxohexan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 45107382) has the molecular formula C60H95BrN20O21 and a molecular weight of 1512.44 g/mol. Its IUPAC name is 2-[2-[[2-[[(2R)-1-amino-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-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]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-bromo-3,5-dioxohexan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[[(2R)-1-amino-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-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]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-bromo-3,5-dioxohexan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 45107382
• Molecular Formula: C60H95BrN20O21
• Molecular Weight: 1512.44 g/mol
• Exact Mass: 1510.62
• IUPAC Name: 2-[2-[[2-[[(2R)-1-amino-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-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]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-bromo-3,5-dioxohexan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: C[C@@H](NCC(=O)C(Br)C(=O)[C@@H](CN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CCCCNC(=O)CNC(=O)CCC(=O)NCCc1cnc[nH]1)C(=O)N[C@H](C)C(=O)N[C@H](CCCCNC(=O)CNC(=O)CCC(=O)NCCc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C60H95BrN20O21/c1-36(70-26-43(82)55(61)56(98)42(23-62)76-50(89)29-80(31-52(92)93)21-19-79(30-51(90)91)20-22-81(32-53(94)95)33-54(96)97)58(100)78-41(8-4-6-16-67-49(88)28-72-47(86)12-10-45(84)69-18-14-39-25-65-35-74-39)60(102)75-37(2)59(101)77-40(57(63)99)7-3-5-15-66-48(87)27-71-46(85)11-9-44(83)68-17-13-38-24-64-34-73-38/h24-25,34-37,40-42,55,70H,3-23,26-33,62H2,1-2H3,(H2,63,99)(H,64,73)(H,65,74)(H,66,87)(H,67,88)(H,68,83)(H,69,84)(H,71,85)(H,72,86)(H,75,102)(H,76,89)(H,77,101)(H,78,100)(H,90,91)(H,92,93)(H,94,95)(H,96,97)/t36-,37-,40-,41-,42-,55?/m1/s1
• InChIKey: UYAUHOPZZDKZLG-BODZXLONSA-N
• XLogP: -7.96
• TPSA: 622.56 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 57
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.44
LogP ≤ 5	-7.96
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[2-[[(2R)-1-amino-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-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]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-bromo-3,5-dioxohexan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 45107382) is 2-[2-[[2-[[(2R)-1-amino-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-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]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-bromo-3,5-dioxohexan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

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

The canonical SMILES for 2-[2-[[2-[[(2R)-1-amino-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-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]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-bromo-3,5-dioxohexan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is C[C@@H](NCC(=O)C(Br)C(=O)[C@@H](CN)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CCCCNC(=O)CNC(=O)CCC(=O)NCCc1cnc[nH]1)C(=O)N[C@H](C)C(=O)N[C@H](CCCCNC(=O)CNC(=O)CCC(=O)NCCc1cnc[nH]1)C(N)=O.

What is the InChIKey of 2-[2-[[2-[[(2R)-1-amino-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-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]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-bromo-3,5-dioxohexan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is UYAUHOPZZDKZLG-BODZXLONSA-N. The full InChI is InChI=1S/C60H95BrN20O21/c1-36(70-26-43(82)55(61)56(98)42(23-62)76-50(89)29-80(31-52(92)93)21-19-79(30-51(90)91)20-22-81(32-53(94)95)33-54(96)97)58(100)78-41(8-4-6-16-67-49(88)28-72-47(86)12-10-45(84)69-18-14-39-25-65-35-74-39)60(102)75-37(2)59(101)77-40(57(63)99)7-3-5-15-66-48(87)27-71-46(85)11-9-44(83)68-17-13-38-24-64-34-73-38/h24-25,34-37,40-42,55,70H,3-23,26-33,62H2,1-2H3,(H2,63,99)(H,64,73)(H,65,74)(H,66,87)(H,67,88)(H,68,83)(H,69,84)(H,71,85)(H,72,86)(H,75,102)(H,76,89)(H,77,101)(H,78,100)(H,90,91)(H,92,93)(H,94,95)(H,96,97)/t36-,37-,40-,41-,42-,55?/m1/s1.

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

2-[2-[[2-[[(2R)-1-amino-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-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]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-bromo-3,5-dioxohexan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 1512.44 g/mol, XLogP of -7.96, 57 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[(2R)-1-amino-6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-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]-6-[[2-[[4-[2-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoyl]amino]acetyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-bromo-3,5-dioxohexan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 45107382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).