tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate

tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate (PubChem CID 175997903) has the molecular formula C72H113N11O16 and a molecular weight of 1388.76 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate.

Molecular Properties

Compound Name	tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate
PubChem CID	175997903
Molecular Formula	C72H113N11O16
Molecular Weight	1388.76 g/mol
Exact Mass	1387.84
IUPAC Name	tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate
SMILES	CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CC2CCN(C(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=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)cc1
InChI	InChI=1S/C72H113N11O16/c1-19-73-66(93)64-77-76-63(52-41-51(47(2)3)55(84)42-56(52)85)83(64)50-22-20-48(21-23-50)40-49-28-30-82(31-29-49)58(87)43-74-65(92)53(24-27-59(88)95-68(4,5)6)75-57(86)26-25-54(67(94)99-72(16,17)18)81-38-36-79(45-61(90)97-70(10,11)12)34-32-78(44-60(89)96-69(7,8)9)33-35-80(37-39-81)46-62(91)98-71(13,14)15/h20-23,41-42,47,49,53-54,84-85H,19,24-40,43-46H2,1-18H3,(H,73,93)(H,74,92)(H,75,86)/t53-,54+/m0/s1
InChIKey	OGWXAIXZIBHUST-ZOAUSRBZSA-N
XLogP	6.46
TPSA	323.24 Å²
H-Bond Donors	5
H-Bond Acceptors	23
Rotatable Bonds	25
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.76
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate (CID 175997903) is tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CC2CCN(C(=O)CNC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=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)cc1.

What is the InChIKey of tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate?

The InChIKey is OGWXAIXZIBHUST-ZOAUSRBZSA-N. The full InChI is InChI=1S/C72H113N11O16/c1-19-73-66(93)64-77-76-63(52-41-51(47(2)3)55(84)42-56(52)85)83(64)50-22-20-48(21-23-50)40-49-28-30-82(31-29-49)58(87)43-74-65(92)53(24-27-59(88)95-68(4,5)6)75-57(86)26-25-54(67(94)99-72(16,17)18)81-38-36-79(45-61(90)97-70(10,11)12)34-32-78(44-60(89)96-69(7,8)9)33-35-80(37-39-81)46-62(91)98-71(13,14)15/h20-23,41-42,47,49,53-54,84-85H,19,24-40,43-46H2,1-18H3,(H,73,93)(H,74,92)(H,75,86)/t53-,54+/m0/s1.

What are the key properties of tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate?

Where does this data come from?

All data for tert-butyl (4S)-5-[[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]-2-oxoethyl]amino]-4-[[(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]-5-oxopentanoate is sourced from PubChem (CID 175997903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).