5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid

C89H108N14O32 — CID 155139052

About 5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid

5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 155139052) has the molecular formula C89H108N14O32 and a molecular weight of 1885.91 g/mol. Its IUPAC name is 5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 155139052
• Molecular Formula: C89H108N14O32
• Molecular Weight: 1885.91 g/mol
• Exact Mass: 1884.73
• IUPAC Name: 5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NC(CCCNC(=O)C[C@@H](NC(=O)c1cc(C(=O)O)cc(C(=O)O)c1)C(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C89H108N14O32/c104-60-20-16-50(17-21-60)40-66(96-79(118)65(41-51-14-18-53-8-1-3-10-55(53)38-51)93-71(106)26-24-69(88(133)134)103-36-34-101(48-75(112)113)32-30-100(47-74(110)111)31-33-102(35-37-103)49-76(114)115)81(120)97-67(42-52-15-19-54-9-2-4-11-56(54)39-52)80(119)94-62(85(127)128)12-5-6-28-91-78(117)68(95-77(116)57-43-58(82(121)122)45-59(44-57)83(123)124)46-72(107)90-29-7-13-61(84(125)126)92-70(105)25-22-63(86(129)130)98-89(135)99-64(87(131)132)23-27-73(108)109/h1-4,8-11,14-21,38-39,43-45,61-69,104H,5-7,12-13,22-37,40-42,46-49H2,(H,90,107)(H,91,117)(H,92,105)(H,93,106)(H,94,119)(H,95,116)(H,96,118)(H,97,120)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H2,98,99,135)/t61?,62-,63+,64+,65+,66-,67-,68-,69?/m1/s1
• InChIKey: TYDMCQXHHWSXIS-UVZVULHXSA-N
• XLogP: -0.35
• TPSA: 717.42 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 53
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1885.91
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 155139052) is 5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)NC(CCCNC(=O)C[C@@H](NC(=O)c1cc(C(=O)O)cc(C(=O)O)c1)C(=O)NCCCC[C@@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCC(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)O)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid?

The InChIKey is TYDMCQXHHWSXIS-UVZVULHXSA-N. The full InChI is InChI=1S/C89H108N14O32/c104-60-20-16-50(17-21-60)40-66(96-79(118)65(41-51-14-18-53-8-1-3-10-55(53)38-51)93-71(106)26-24-69(88(133)134)103-36-34-101(48-75(112)113)32-30-100(47-74(110)111)31-33-102(35-37-103)49-76(114)115)81(120)97-67(42-52-15-19-54-9-2-4-11-56(54)39-52)80(119)94-62(85(127)128)12-5-6-28-91-78(117)68(95-77(116)57-43-58(82(121)122)45-59(44-57)83(123)124)46-72(107)90-29-7-13-61(84(125)126)92-70(105)25-22-63(86(129)130)98-89(135)99-64(87(131)132)23-27-73(108)109/h1-4,8-11,14-21,38-39,43-45,61-69,104H,5-7,12-13,22-37,40-42,46-49H2,(H,90,107)(H,91,117)(H,92,105)(H,93,106)(H,94,119)(H,95,116)(H,96,118)(H,97,120)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H2,98,99,135)/t61?,62-,63+,64+,65+,66-,67-,68-,69?/m1/s1.

What are the key properties of 5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid?

5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 1885.91 g/mol, XLogP of -0.35, 53 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R)-4-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1-[[(5R)-5-carboxy-5-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 155139052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).