(4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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

C114H157IN24O32 — CID 164792644

About (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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 164792644) has the molecular formula C114H157IN24O32 and a molecular weight of 2502.55 g/mol. Its IUPAC name is (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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: 164792644
• Molecular Formula: C114H157IN24O32
• Molecular Weight: 2502.55 g/mol
• Exact Mass: 2501.04
• IUPAC Name: (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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)CC[C@H](NC(=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/C114H157IN24O32/c1-7-116-111(165)105-128-126-103(80-60-78(70(3)4)88(140)62-90(80)142)138(105)76-23-17-73(18-24-76)64-130-47-53-136(54-48-130)96(148)33-27-86(113(167)137-55-49-131(50-56-137)65-74-19-25-77(26-20-74)139-104(127-129-106(139)112(166)117-8-2)81-61-79(71(5)6)89(141)63-91(81)143)123-94(146)37-39-119-108(162)83(28-34-97(149)150)124-110(164)85(30-36-99(153)154)125-109(163)84(29-35-98(151)152)122-95(147)69-171-59-58-170-57-40-120-107(161)82(121-93(145)14-11-12-72-15-21-75(115)22-16-72)13-9-10-38-118-92(144)32-31-87(114(168)169)135-51-45-133(67-101(157)158)43-41-132(66-100(155)156)42-44-134(46-52-135)68-102(159)160/h15-26,60-63,70-71,82-87,140-143H,7-14,27-59,64-69H2,1-6H3,(H,116,165)(H,117,166)(H,118,144)(H,119,162)(H,120,161)(H,121,145)(H,122,147)(H,123,146)(H,124,164)(H,125,163)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,168,169)/t82-,83+,84+,85+,86-,87+/m0/s1
• InChIKey: WWLCZLCLCTVJEM-SFWGSLTBSA-N
• XLogP: 1.82
• TPSA: 772.96 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 37
• Rotatable Bonds: 67
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2502.55
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	37

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)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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 164792644) is (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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)CC[C@H](NC(=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)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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 WWLCZLCLCTVJEM-SFWGSLTBSA-N. The full InChI is InChI=1S/C114H157IN24O32/c1-7-116-111(165)105-128-126-103(80-60-78(70(3)4)88(140)62-90(80)142)138(105)76-23-17-73(18-24-76)64-130-47-53-136(54-48-130)96(148)33-27-86(113(167)137-55-49-131(50-56-137)65-74-19-25-77(26-20-74)139-104(127-129-106(139)112(166)117-8-2)81-61-79(71(5)6)89(141)63-91(81)143)123-94(146)37-39-119-108(162)83(28-34-97(149)150)124-110(164)85(30-36-99(153)154)125-109(163)84(29-35-98(151)152)122-95(147)69-171-59-58-170-57-40-120-107(161)82(121-93(145)14-11-12-72-15-21-75(115)22-16-72)13-9-10-38-118-92(144)32-31-87(114(168)169)135-51-45-133(67-101(157)158)43-41-132(66-100(155)156)42-44-134(46-52-135)68-102(159)160/h15-26,60-63,70-71,82-87,140-143H,7-14,27-59,64-69H2,1-6H3,(H,116,165)(H,117,166)(H,118,144)(H,119,162)(H,120,161)(H,121,145)(H,122,147)(H,123,146)(H,124,164)(H,125,163)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,168,169)/t82-,83+,84+,85+,86-,87+/m0/s1.

What are the key properties of (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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 2502.55 g/mol, XLogP of 1.82, 67 rotatable bonds, 21 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[(2S)-1,5-bis[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-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 164792644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).