(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid

C119H166IN25O33 — CID 155173724

About (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid

(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid (PubChem CID 155173724) has the molecular formula C119H166IN25O33 and a molecular weight of 2601.68 g/mol. Its IUPAC name is (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid
• PubChem CID: 155173724
• Molecular Formula: C119H166IN25O33
• Molecular Weight: 2601.68 g/mol
• Exact Mass: 2600.11
• IUPAC Name: (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)NC(=O)CCCc3ccc(I)cc3)C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C119H166IN25O33/c1-7-121-116(172)110-134-132-108(84-64-82(74(3)4)92(146)66-94(84)148)144(110)80-26-20-77(21-27-80)68-136-51-57-142(58-52-136)101(155)36-35-99(153)129-90(118(174)143-59-53-137(54-60-143)69-78-22-28-81(29-23-78)145-109(133-135-111(145)117(173)122-8-2)85-65-83(75(5)6)93(147)67-95(85)149)16-10-12-42-124-97(151)40-43-125-113(169)87(30-37-102(156)157)130-115(171)89(32-39-104(160)161)131-114(170)88(31-38-103(158)159)128-100(154)73-178-63-62-177-61-44-126-112(168)86(127-98(152)17-13-14-76-18-24-79(120)25-19-76)15-9-11-41-123-96(150)34-33-91(119(175)176)141-55-49-139(71-106(164)165)47-45-138(70-105(162)163)46-48-140(50-56-141)72-107(166)167/h18-29,64-67,74-75,86-91,146-149H,7-17,30-63,68-73H2,1-6H3,(H,121,172)(H,122,173)(H,123,150)(H,124,151)(H,125,169)(H,126,168)(H,127,152)(H,128,154)(H,129,153)(H,130,171)(H,131,170)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,175,176)/t86-,87+,88+,89+,90-,91+/m0/s1
• InChIKey: XMPOGNWAGSPNHD-GJFNUNSPSA-N
• XLogP: 2.10
• TPSA: 802.06 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 38
• Rotatable Bonds: 72
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2601.68
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid (CID 155173724) is (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCC(=O)N[C@@H](CCCCNC(=O)CCNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CC[C@H](C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)NC(=O)CCCc3ccc(I)cc3)C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1.

What is the InChIKey of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?

The InChIKey is XMPOGNWAGSPNHD-GJFNUNSPSA-N. The full InChI is InChI=1S/C119H166IN25O33/c1-7-121-116(172)110-134-132-108(84-64-82(74(3)4)92(146)66-94(84)148)144(110)80-26-20-77(21-27-80)68-136-51-57-142(58-52-136)101(155)36-35-99(153)129-90(118(174)143-59-53-137(54-60-143)69-78-22-28-81(29-23-78)145-109(133-135-111(145)117(173)122-8-2)85-65-83(75(5)6)93(147)67-95(85)149)16-10-12-42-124-97(151)40-43-125-113(169)87(30-37-102(156)157)130-115(171)89(32-39-104(160)161)131-114(170)88(31-38-103(158)159)128-100(154)73-178-63-62-177-61-44-126-112(168)86(127-98(152)17-13-14-76-18-24-79(120)25-19-76)15-9-11-41-123-96(150)34-33-91(119(175)176)141-55-49-139(71-106(164)165)47-45-138(70-105(162)163)46-48-140(50-56-141)72-107(166)167/h18-29,64-67,74-75,86-91,146-149H,7-17,30-63,68-73H2,1-6H3,(H,121,172)(H,122,173)(H,123,150)(H,124,151)(H,125,169)(H,126,168)(H,127,152)(H,128,154)(H,129,153)(H,130,171)(H,131,170)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,175,176)/t86-,87+,88+,89+,90-,91+/m0/s1.

What are the key properties of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?

(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 2601.68 g/mol, XLogP of 2.10, 72 rotatable bonds, 22 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(5S)-6-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-5-[[4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-4-oxobutanoyl]amino]-6-oxohexyl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-6-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]-2-[4-(4-iodophenyl)butanoylamino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 155173724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).