formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

C56H80F6N12O16S — CID 158764434

About formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158764434) has the molecular formula C56H80F6N12O16S and a molecular weight of 1323.38 g/mol. Its IUPAC name is formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158764434
• Molecular Formula: C56H80F6N12O16S
• Molecular Weight: 1323.38 g/mol
• Exact Mass: 1322.54
• IUPAC Name: formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=O.CCCN1CCN(COC)CCN(CC(=O)OC)CCN(CC(=O)N[C@@H](CC)C(=O)NCCCn2cc(C(=O)NCC(NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C51H76N12O11S.2C2HF3O2.CH2O/c1-8-16-59-18-20-60(21-22-61(33-45(65)74-7)23-25-62(24-19-59)34-73-6)32-44(64)57-41(9-2)49(68)52-13-10-17-63-31-40(46(66)39-12-11-38(28-43(39)63)29-56-51-53-14-15-54-51)48(67)55-30-42(50(69)70)58-75(71,72)47-36(4)26-35(3)27-37(47)5;2*3-2(4,5)1(6)7;1-2/h11-12,14-15,26-28,31,41-42,58H,8-10,13,16-25,29-30,32-34H2,1-7H3,(H,52,68)(H,55,67)(H,57,64)(H,69,70)(H2,53,54,56);2*(H,6,7);1H2/t41-,42?;;;/m0.../s1
• InChIKey: JHNTVQSQXWQMCK-XUODLUKTSA-N
• XLogP: 2.31
• TPSA: 373.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.38
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 158764434) is formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is C=O.CCCN1CCN(COC)CCN(CC(=O)OC)CCN(CC(=O)N[C@@H](CC)C(=O)NCCCn2cc(C(=O)NCC(NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JHNTVQSQXWQMCK-XUODLUKTSA-N. The full InChI is InChI=1S/C51H76N12O11S.2C2HF3O2.CH2O/c1-8-16-59-18-20-60(21-22-61(33-45(65)74-7)23-25-62(24-19-59)34-73-6)32-44(64)57-41(9-2)49(68)52-13-10-17-63-31-40(46(66)39-12-11-38(28-43(39)63)29-56-51-53-14-15-54-51)48(67)55-30-42(50(69)70)58-75(71,72)47-36(4)26-35(3)27-37(47)5;2*3-2(4,5)1(6)7;1-2/h11-12,14-15,26-28,31,41-42,58H,8-10,13,16-25,29-30,32-34H2,1-7H3,(H,52,68)(H,55,67)(H,57,64)(H,69,70)(H2,53,54,56);2*(H,6,7);1H2/t41-,42?;;;/m0.../s1.

What are the key properties of formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?

formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1323.38 g/mol, XLogP of 2.31, 25 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for formaldehyde;3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-[3-[[(2S)-2-[[2-[7-(methoxymethyl)-4-(2-methoxy-2-oxoethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoyl]amino]propyl]-4-oxoquinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158764434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).