[1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol

C48H83BN16O16 — CID 178094276

About [1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol

[1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol (PubChem CID 178094276) has the molecular formula C48H83BN16O16 and a molecular weight of 1151.10 g/mol. Its IUPAC name is [1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol.

Molecular Properties

• Compound Name: [1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol
• PubChem CID: 178094276
• Molecular Formula: C48H83BN16O16
• Molecular Weight: 1151.10 g/mol
• Exact Mass: 1150.63
• IUPAC Name: [1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol
• SMILES: CN(C)/C(N)=N/CCC[C@H](NC(=O)CCCN1CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CC1)C(=O)NCC(=O)N[C@@H](CC=O)C(=O)NCc1ccc(C(=O)NCC(=O)N2CC(O)CC2B(O)O)cc1.CO.O=CO
• InChI: InChI=1S/C46H77BN16O13.CH2O2.CH4O/c1-58(2)46(51)52-12-3-5-34(56-40(69)6-4-13-59-14-16-60(28-37(48)66)18-20-62(30-39(50)68)21-19-61(17-15-59)29-38(49)67)44(73)54-25-41(70)57-35(11-22-64)45(74)53-24-31-7-9-32(10-8-31)43(72)55-26-42(71)63-27-33(65)23-36(63)47(75)76;2-1-3;1-2/h7-10,22,33-36,65,75-76H,3-6,11-21,23-30H2,1-2H3,(H2,48,66)(H2,49,67)(H2,50,68)(H2,51,52)(H,53,74)(H,54,73)(H,55,72)(H,56,69)(H,57,70);1H,(H,2,3);2H,1H3/t33?,34-,35-,36?;;/m0../s1
• InChIKey: BESRQIZXTYKWPO-XQEAPHJKSA-N
• XLogP: -8.90
• TPSA: 484.95 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.10
LogP ≤ 5	-8.90
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol?

The IUPAC name of [1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol (CID 178094276) is [1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol.

What is the SMILES notation for [1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol?

The canonical SMILES for [1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol is CN(C)/C(N)=N/CCC[C@H](NC(=O)CCCN1CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CC1)C(=O)NCC(=O)N[C@@H](CC=O)C(=O)NCc1ccc(C(=O)NCC(=O)N2CC(O)CC2B(O)O)cc1.CO.O=CO.

What is the InChIKey of [1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol?

The InChIKey is BESRQIZXTYKWPO-XQEAPHJKSA-N. The full InChI is InChI=1S/C46H77BN16O13.CH2O2.CH4O/c1-58(2)46(51)52-12-3-5-34(56-40(69)6-4-13-59-14-16-60(28-37(48)66)18-20-62(30-39(50)68)21-19-61(17-15-59)29-38(49)67)44(73)54-25-41(70)57-35(11-22-64)45(74)53-24-31-7-9-32(10-8-31)43(72)55-26-42(71)63-27-33(65)23-36(63)47(75)76;2-1-3;1-2/h7-10,22,33-36,65,75-76H,3-6,11-21,23-30H2,1-2H3,(H2,48,66)(H2,49,67)(H2,50,68)(H2,51,52)(H,53,74)(H,54,73)(H,55,72)(H,56,69)(H,57,70);1H,(H,2,3);2H,1H3/t33?,34-,35-,36?;;/m0../s1.

What are the key properties of [1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol?

[1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol has a molecular weight of 1151.10 g/mol, XLogP of -8.90, 28 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[4-[[[(2S)-2-[[2-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-2-[4-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]pentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]methyl]benzoyl]amino]acetyl]-4-hydroxypyrrolidin-2-yl]boronic acid;formic acid;methanol is sourced from PubChem (CID 178094276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).