(2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

C52H74N14O20S3 — CID 89224337

About (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

(2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 89224337) has the molecular formula C52H74N14O20S3 and a molecular weight of 1311.44 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
• PubChem CID: 89224337
• Molecular Formula: C52H74N14O20S3
• Molecular Weight: 1311.44 g/mol
• Exact Mass: 1310.44
• IUPAC Name: (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
• SMILES: Cc1cc(OCCCC(=O)NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN2CCNCCN(CC=O)CCN(CC(=O)O)CC2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1cn(C)c2cc(CNc3ncc[nH]3)ccc2c1=O)C(=O)O
• InChI: InChI=1S/C52H74N14O20S3/c1-33-23-36(24-34(2)47(33)89(84,85)62-39(51(76)77)27-58-48(73)38-28-63(3)42-25-35(6-7-37(42)46(38)72)26-59-52-56-10-11-57-52)86-22-4-5-43(68)54-8-9-55-49(74)40(31-87(78,79)80)61-50(75)41(32-88(81,82)83)60-44(69)29-65-15-13-53-12-14-64(20-21-67)16-17-66(19-18-65)30-45(70)71/h6-7,10-11,21,23-25,28,39-41,53,62H,4-5,8-9,12-20,22,26-27,29-32H2,1-3H3,(H,54,68)(H,55,74)(H,58,73)(H,60,69)(H,61,75)(H,70,71)(H,76,77)(H2,56,57,59)(H,78,79,80)(H,81,82,83)/t39-,40-,41-/m0/s1
• InChIKey: DLOOSQYMMHCJPE-YKXUKSTASA-N
• XLogP: -4.42
• TPSA: 485.77 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.44
LogP ≤ 5	-4.42
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (CID 89224337) is (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is Cc1cc(OCCCC(=O)NCCNC(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CN2CCNCCN(CC=O)CCN(CC(=O)O)CC2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1cn(C)c2cc(CNc3ncc[nH]3)ccc2c1=O)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

The InChIKey is DLOOSQYMMHCJPE-YKXUKSTASA-N. The full InChI is InChI=1S/C52H74N14O20S3/c1-33-23-36(24-34(2)47(33)89(84,85)62-39(51(76)77)27-58-48(73)38-28-63(3)42-25-35(6-7-37(42)46(38)72)26-59-52-56-10-11-57-52)86-22-4-5-43(68)54-8-9-55-49(74)40(31-87(78,79)80)61-50(75)41(32-88(81,82)83)60-44(69)29-65-15-13-53-12-14-64(20-21-67)16-17-66(19-18-65)30-45(70)71/h6-7,10-11,21,23-25,28,39-41,53,62H,4-5,8-9,12-20,22,26-27,29-32H2,1-3H3,(H,54,68)(H,55,74)(H,58,73)(H,60,69)(H,61,75)(H,70,71)(H,76,77)(H2,56,57,59)(H,78,79,80)(H,81,82,83)/t39-,40-,41-/m0/s1.

What are the key properties of (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?

(2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 1311.44 g/mol, XLogP of -4.42, 32 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-[2-[[(2R)-2-[[(2R)-2-[[2-[4-(carboxymethyl)-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-3-sulfopropanoyl]amino]-3-sulfopropanoyl]amino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 89224337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).