tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate

C134H200N22O30 — CID 155173728

About tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate

tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate (PubChem CID 155173728) has the molecular formula C134H200N22O30 and a molecular weight of 2599.20 g/mol. Its IUPAC name is tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate
• PubChem CID: 155173728
• Molecular Formula: C134H200N22O30
• Molecular Weight: 2599.20 g/mol
• Exact Mass: 2597.48
• IUPAC Name: tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2CCC2CCN(C(=O)CC(CC(=O)N3CCC(CCn4ccc5cc(-n6c(C(=O)NCC)nnc6-c6cc(C(C)C)c(O)cc6O)ccc54)CC3)NC(=O)CCNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)COCCOCCNC(=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)CC2)c1
• InChI: InChI=1S/C134H200N22O30/c1-28-135-125(175)120-145-143-118(95-76-93(84(3)4)103(157)78-105(95)159)155(120)91-30-35-100-88(72-91)49-59-150(100)53-43-86-45-55-153(56-46-86)110(164)74-90(75-111(165)154-57-47-87(48-58-154)44-54-151-60-50-89-73-92(31-36-101(89)151)156-119(144-146-121(156)126(176)136-29-2)96-77-94(85(5)6)104(158)79-106(96)160)139-108(162)42-51-138-122(172)97(32-39-112(166)180-128(7,8)9)141-124(174)99(34-41-114(168)182-130(13,14)15)142-123(173)98(33-40-113(167)181-129(10,11)12)140-109(163)83-179-71-70-178-69-52-137-107(161)38-37-102(127(177)186-134(25,26)27)152-67-65-148(81-116(170)184-132(19,20)21)63-61-147(80-115(169)183-131(16,17)18)62-64-149(66-68-152)82-117(171)185-133(22,23)24/h30-31,35-36,49-50,59-60,72-73,76-79,84-87,90,97-99,102,157-160H,28-29,32-34,37-48,51-58,61-71,74-75,80-83H2,1-27H3,(H,135,175)(H,136,176)(H,137,161)(H,138,172)(H,139,162)(H,140,163)(H,141,174)(H,142,173)/t97-,98-,99-,102-/m1/s1
• InChIKey: SSBLEDKCTDNRSL-UROPTOSYSA-N
• XLogP: 12.10
• TPSA: 641.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 58
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2599.20
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate (CID 155173728) is tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2CCC2CCN(C(=O)CC(CC(=O)N3CCC(CCn4ccc5cc(-n6c(C(=O)NCC)nnc6-c6cc(C(C)C)c(O)cc6O)ccc54)CC3)NC(=O)CCNC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NC(=O)COCCOCCNC(=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)CC2)c1.

What is the InChIKey of tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate?

The InChIKey is SSBLEDKCTDNRSL-UROPTOSYSA-N. The full InChI is InChI=1S/C134H200N22O30/c1-28-135-125(175)120-145-143-118(95-76-93(84(3)4)103(157)78-105(95)159)155(120)91-30-35-100-88(72-91)49-59-150(100)53-43-86-45-55-153(56-46-86)110(164)74-90(75-111(165)154-57-47-87(48-58-154)44-54-151-60-50-89-73-92(31-36-101(89)151)156-119(144-146-121(156)126(176)136-29-2)96-77-94(85(5)6)104(158)79-106(96)160)139-108(162)42-51-138-122(172)97(32-39-112(166)180-128(7,8)9)141-124(174)99(34-41-114(168)182-130(13,14)15)142-123(173)98(33-40-113(167)181-129(10,11)12)140-109(163)83-179-71-70-178-69-52-137-107(161)38-37-102(127(177)186-134(25,26)27)152-67-65-148(81-116(170)184-132(19,20)21)63-61-147(80-115(169)183-131(16,17)18)62-64-149(66-68-152)82-117(171)185-133(22,23)24/h30-31,35-36,49-50,59-60,72-73,76-79,84-87,90,97-99,102,157-160H,28-29,32-34,37-48,51-58,61-71,74-75,80-83H2,1-27H3,(H,135,175)(H,136,176)(H,137,161)(H,138,172)(H,139,162)(H,140,163)(H,141,174)(H,142,173)/t97-,98-,99-,102-/m1/s1.

What are the key properties of tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate?

tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate has a molecular weight of 2599.20 g/mol, XLogP of 12.10, 58 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-5-[[(2R)-1-[[(2R)-1-[[3-[[1,5-bis[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-1,5-dioxopentan-3-yl]amino]-3-oxopropyl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-4-[[2-[2-[2-[[(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]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoate is sourced from PubChem (CID 155173728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).