5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid

C115H136N14O35 — CID 165037960

About 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid

5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 165037960) has the molecular formula C115H136N14O35 and a molecular weight of 2274.42 g/mol. Its IUPAC name is 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 165037960
• Molecular Formula: C115H136N14O35
• Molecular Weight: 2274.42 g/mol
• Exact Mass: 2272.93
• IUPAC Name: 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(COC(=O)CC[C@H](CC(=O)C[C@@H](CCC(=O)N[C@H](CCCCC(=O)C[C@@H](NC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)NCCCC[C@@H](NC(=O)[C@H](CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccc(N)cc2)Cc2ccc3ccccc3c2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C115H136N14O35/c1-67(119-105(146)88-39-41-117-89-15-7-5-14-87(88)89)108(149)129-42-10-18-94(129)107(148)120-82-31-22-70(23-32-82)66-164-101(142)38-28-75(110(152)153)59-86(133)58-74(109(150)151)27-37-97(135)121-90(113(158)159)16-6-4-13-84(131)62-93(124-104(145)78-55-79(111(154)155)57-80(56-78)112(156)157)106(147)118-40-9-8-17-91(114(160)161)122-103(144)77(53-71-19-26-72-11-2-3-12-73(72)52-71)61-96(134)92(54-69-24-33-83(130)34-25-69)123-102(143)76(51-68-20-29-81(116)30-21-68)60-85(132)35-36-95(115(162)163)128-49-47-126(64-99(138)139)45-43-125(63-98(136)137)44-46-127(48-50-128)65-100(140)141/h2-3,5,7,11-12,14-15,19-26,29-34,39,41,52,55-57,67,74-77,90-95,130H,4,6,8-10,13,16-18,27-28,35-38,40,42-51,53-54,58-66,116H2,1H3,(H,118,147)(H,119,146)(H,120,148)(H,121,135)(H,122,144)(H,123,143)(H,124,145)(H,136,137)(H,138,139)(H,140,141)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)/t67-,74-,75-,76-,77+,90-,91-,92-,93-,94+,95-/m1/s1
• InChIKey: SWSXUITXPJGDRK-JKHVXOIJSA-N
• XLogP: 5.99
• TPSA: 763.69 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 65
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2274.42
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 165037960) is 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid is C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(COC(=O)CC[C@H](CC(=O)C[C@@H](CCC(=O)N[C@H](CCCCC(=O)C[C@@H](NC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)NCCCC[C@@H](NC(=O)[C@H](CC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2ccc(N)cc2)Cc2ccc3ccccc3c2)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1.

What is the InChIKey of 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid?

The InChIKey is SWSXUITXPJGDRK-JKHVXOIJSA-N. The full InChI is InChI=1S/C115H136N14O35/c1-67(119-105(146)88-39-41-117-89-15-7-5-14-87(88)89)108(149)129-42-10-18-94(129)107(148)120-82-31-22-70(23-32-82)66-164-101(142)38-28-75(110(152)153)59-86(133)58-74(109(150)151)27-37-97(135)121-90(113(158)159)16-6-4-13-84(131)62-93(124-104(145)78-55-79(111(154)155)57-80(56-78)112(156)157)106(147)118-40-9-8-17-91(114(160)161)122-103(144)77(53-71-19-26-72-11-2-3-12-73(72)52-71)61-96(134)92(54-69-24-33-83(130)34-25-69)123-102(143)76(51-68-20-29-81(116)30-21-68)60-85(132)35-36-95(115(162)163)128-49-47-126(64-99(138)139)45-43-125(63-98(136)137)44-46-127(48-50-128)65-100(140)141/h2-3,5,7,11-12,14-15,19-26,29-34,39,41,52,55-57,67,74-77,90-95,130H,4,6,8-10,13,16-18,27-28,35-38,40,42-51,53-54,58-66,116H2,1H3,(H,118,147)(H,119,146)(H,120,148)(H,121,135)(H,122,144)(H,123,143)(H,124,145)(H,136,137)(H,138,139)(H,140,141)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)/t67-,74-,75-,76-,77+,90-,91-,92-,93-,94+,95-/m1/s1.

What are the key properties of 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid?

5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 2274.42 g/mol, XLogP of 5.99, 65 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,9R)-1-[[(5R)-5-[[(2S,5R)-5-[[(2R,7R)-2-[(4-aminophenyl)methyl]-7-carboxy-4-oxo-7-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoyl]amino]-6-(4-hydroxyphenyl)-2-(naphthalen-2-ylmethyl)-4-oxohexanoyl]amino]-5-carboxypentyl]amino]-9-carboxy-9-[[(4R,8R)-4,8-dicarboxy-6,11-dioxo-11-[[4-[[(2S)-1-[(2R)-2-(quinoline-4-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methoxy]undecanoyl]amino]-1,4-dioxononan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 165037960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).