(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid

C132H192IN25O33 — CID 164792657

IUPAC(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)C[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)OC(C)(C)C)N3CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC3)NC(=O)CCCc3ccc(I)cc3)C(=O)N[C@H](C)C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1
InChIInChI=1S/C132H192IN25O33/c1-20-134-125(182)118-147-145-116(93-71-91(82(3)4)101(159)74-103(93)161)157(118)89-36-30-86(31-37-89)76-149-58-64-155(65-59-149)109(167)73-99(124(181)139-84(7)127(184)156-66-60-150(61-67-156)77-87-32-38-90(39-33-87)158-117(146-148-119(158)126(183)135-21-2)94-72-92(83(5)6)102(160)75-104(94)162)142-107(165)48-50-137-121(178)96(40-45-110(168)169)143-123(180)98(42-47-112(172)173)144-122(179)97(41-46-111(170)171)141-108(166)81-187-70-69-186-68-51-138-120(177)95(140-106(164)27-24-25-85-28-34-88(133)35-29-85)26-22-23-49-136-105(163)44-43-100(128(185)191-132(17,18)19)154-62-56-152(79-114(175)189-130(11,12)13)54-52-151(78-113(174)188-129(8,9)10)53-55-153(57-63-154)80-115(176)190-131(14,15)16/h28-39,71-72,74-75,82-84,95-100,159-162H,20-27,40-70,73,76-81H2,1-19H3,(H,134,182)(H,135,183)(H,136,163)(H,137,178)(H,138,177)(H,139,181)(H,140,164)(H,141,166)(H,142,165)(H,143,180)(H,144,179)(H,168,169)(H,170,171)(H,172,173)/t84-,95+,96-,97-,98-,99+,100-/m1/s1
InChIKeyWRSGCWKPNUNGDO-GMXBCUQGSA-N
MW2784.03 g/mol
LogP5.96
Rot. Bonds68

About (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid

(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid (PubChem CID 164792657) has the molecular formula C132H192IN25O33 and a molecular weight of 2784.03 g/mol. Its IUPAC name is (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid
PubChem CID164792657
Molecular FormulaC132H192IN25O33
Molecular Weight2784.03 g/mol
Exact Mass2782.32
IUPAC Name(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)C[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)OC(C)(C)C)N3CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC3)NC(=O)CCCc3ccc(I)cc3)C(=O)N[C@H](C)C(=O)N3CCN(Cc4ccc(-n5c(C(=O)NCC)nnc5-c5cc(C(C)C)c(O)cc5O)cc4)CC3)CC2)cc1
InChIInChI=1S/C132H192IN25O33/c1-20-134-125(182)118-147-145-116(93-71-91(82(3)4)101(159)74-103(93)161)157(118)89-36-30-86(31-37-89)76-149-58-64-155(65-59-149)109(167)73-99(124(181)139-84(7)127(184)156-66-60-150(61-67-156)77-87-32-38-90(39-33-87)158-117(146-148-119(158)126(183)135-21-2)94-72-92(83(5)6)102(160)75-104(94)162)142-107(165)48-50-137-121(178)96(40-45-110(168)169)143-123(180)98(42-47-112(172)173)144-122(179)97(41-46-111(170)171)141-108(166)81-187-70-69-186-68-51-138-120(177)95(140-106(164)27-24-25-85-28-34-88(133)35-29-85)26-22-23-49-136-105(163)44-43-100(128(185)191-132(17,18)19)154-62-56-152(79-114(175)189-130(11,12)13)54-52-151(78-113(174)188-129(8,9)10)53-55-153(57-63-154)80-115(176)190-131(14,15)16/h28-39,71-72,74-75,82-84,95-100,159-162H,20-27,40-70,73,76-81H2,1-19H3,(H,134,182)(H,135,183)(H,136,163)(H,137,178)(H,138,177)(H,139,181)(H,140,164)(H,141,166)(H,142,165)(H,143,180)(H,144,179)(H,168,169)(H,170,171)(H,172,173)/t84-,95+,96-,97-,98-,99+,100-/m1/s1
InChIKeyWRSGCWKPNUNGDO-GMXBCUQGSA-N
XLogP5.96
TPSA758.06 Ų
H-Bond Donors18
H-Bond Acceptors42
Rotatable Bonds68
Heavy Atoms191
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002784.03
LogP ≤ 55.96
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid (CID 164792657) is (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]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-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]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)C[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)OC(C)(C)C)N3CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC3)NC(=O)CCCc3ccc(I)cc3)C(=O)N[C@H](C)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-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?
The InChIKey is WRSGCWKPNUNGDO-GMXBCUQGSA-N. The full InChI is InChI=1S/C132H192IN25O33/c1-20-134-125(182)118-147-145-116(93-71-91(82(3)4)101(159)74-103(93)161)157(118)89-36-30-86(31-37-89)76-149-58-64-155(65-59-149)109(167)73-99(124(181)139-84(7)127(184)156-66-60-150(61-67-156)77-87-32-38-90(39-33-87)158-117(146-148-119(158)126(183)135-21-2)94-72-92(83(5)6)102(160)75-104(94)162)142-107(165)48-50-137-121(178)96(40-45-110(168)169)143-123(180)98(42-47-112(172)173)144-122(179)97(41-46-111(170)171)141-108(166)81-187-70-69-186-68-51-138-120(177)95(140-106(164)27-24-25-85-28-34-88(133)35-29-85)26-22-23-49-136-105(163)44-43-100(128(185)191-132(17,18)19)154-62-56-152(79-114(175)189-130(11,12)13)54-52-151(78-113(174)188-129(8,9)10)53-55-153(57-63-154)80-115(176)190-131(14,15)16/h28-39,71-72,74-75,82-84,95-100,159-162H,20-27,40-70,73,76-81H2,1-19H3,(H,134,182)(H,135,183)(H,136,163)(H,137,178)(H,138,177)(H,139,181)(H,140,164)(H,141,166)(H,142,165)(H,143,180)(H,144,179)(H,168,169)(H,170,171)(H,172,173)/t84-,95+,96-,97-,98-,99+,100-/m1/s1.
What are the key properties of (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid?
(4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid has a molecular weight of 2784.03 g/mol, XLogP of 5.96, 68 rotatable bonds, 18 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[[(2R)-4-carboxy-1-[[(2R)-4-carboxy-1-[[3-[[(2S)-4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-[[(2R)-1-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-[[2-[2-[2-[[(2S)-2-[4-(4-iodophenyl)butanoylamino]-6-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 164792657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).