ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate

C64H92IN5O14 — CID 165048706

IUPACditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(I)cc1)C(=O)C[C@@H](Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C64H92IN5O14/c1-60(2,3)51(70-59(79)69-48(58(78)84-64(13,14)15)33-35-54(74)82-62(7,8)9)23-19-20-36-66-56(76)49(38-41-21-17-16-18-22-41)67-52(72)40-80-46-30-24-42(25-31-46)37-44(57(77)83-63(10,11)12)39-50(71)47(32-34-53(73)81-61(4,5)6)68-55(75)43-26-28-45(65)29-27-43/h16-18,21-22,24-31,44,47-49,51H,19-20,23,32-40H2,1-15H3,(H,66,76)(H,67,72)(H,68,75)(H2,69,70,79)/t44-,47+,48+,49+,51+/m1/s1
InChIKeyHMTCEVRFZIRFMQ-WLIJCTAWSA-N
MW1282.36 g/mol
LogP9.61
Rot. Bonds29

About ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate

ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate (PubChem CID 165048706) has the molecular formula C64H92IN5O14 and a molecular weight of 1282.36 g/mol. Its IUPAC name is ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate.

Molecular Properties

Compound Nameditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate
PubChem CID165048706
Molecular FormulaC64H92IN5O14
Molecular Weight1282.36 g/mol
Exact Mass1281.57
IUPAC Nameditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(I)cc1)C(=O)C[C@@H](Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C64H92IN5O14/c1-60(2,3)51(70-59(79)69-48(58(78)84-64(13,14)15)33-35-54(74)82-62(7,8)9)23-19-20-36-66-56(76)49(38-41-21-17-16-18-22-41)67-52(72)40-80-46-30-24-42(25-31-46)37-44(57(77)83-63(10,11)12)39-50(71)47(32-34-53(73)81-61(4,5)6)68-55(75)43-26-28-45(65)29-27-43/h16-18,21-22,24-31,44,47-49,51H,19-20,23,32-40H2,1-15H3,(H,66,76)(H,67,72)(H,68,75)(H2,69,70,79)/t44-,47+,48+,49+,51+/m1/s1
InChIKeyHMTCEVRFZIRFMQ-WLIJCTAWSA-N
XLogP9.61
TPSA259.93 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.36
LogP ≤ 59.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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 ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate with MolForge

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Launch Full Analysis

Related Compounds

ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-[[4-(aminomethyl)benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588223
tert-butyl (4S)-4-[[(2S)-6-[[(2R)-2-[(4-fluorophenyl)methyl]-4-oxo-9-(phenylmethoxycarbonylamino)nonanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate
CID 157150755
tert-butyl (4S)-4-[[(2S)-6-[[(2R)-9-amino-2-[(4-fluorophenyl)methyl]-4-oxononanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate
CID 157150754
2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 155235911
tert-butyl (2S)-2-[[2-[(2-iodobenzoyl)amino]acetyl]amino]-3-[4-[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[5-(propylcarbamoylamino)pentylamino]propan-2-yl]amino]ethoxy]phenyl]propanoate
CID 175844395
(2R)-5-amino-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-4-oxopentanoic acid;(2S)-2-[[(1R)-5-[[(2S)-2-[[2-[4-[(2R)-5-[[4-[4,10-bis(carboxymethyl)-7-(1,3-dicarboxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-carboxybutanoyl]amino]-2-carboxy-4-oxopentyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]-1-formyloxypentyl]carbamoylamino]pentanedioic acid;(2R)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[[4-[7-(1-carboxy-4-oxopentan-3-yl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-oxopentanoic acid;bis(carbon dioxide);4-[7-[4-carboxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]-5-oxohexanoic acid
CID 164990926
ditert-butyl (2S)-2-[[(2S)-6-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 155588243
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate
CID 169158828
(2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 165002399
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate
CID 158510016

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate?
The IUPAC name of ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate (CID 165048706) is ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate.
What is the SMILES notation for ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate?
The canonical SMILES for ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)c1ccc(I)cc1)C(=O)C[C@@H](Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate?
The InChIKey is HMTCEVRFZIRFMQ-WLIJCTAWSA-N. The full InChI is InChI=1S/C64H92IN5O14/c1-60(2,3)51(70-59(79)69-48(58(78)84-64(13,14)15)33-35-54(74)82-62(7,8)9)23-19-20-36-66-56(76)49(38-41-21-17-16-18-22-41)67-52(72)40-80-46-30-24-42(25-31-46)37-44(57(77)83-63(10,11)12)39-50(71)47(32-34-53(73)81-61(4,5)6)68-55(75)43-26-28-45(65)29-27-43/h16-18,21-22,24-31,44,47-49,51H,19-20,23,32-40H2,1-15H3,(H,66,76)(H,67,72)(H,68,75)(H2,69,70,79)/t44-,47+,48+,49+,51+/m1/s1.
What are the key properties of ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate?
ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate has a molecular weight of 1282.36 g/mol, XLogP of 9.61, 29 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,5S)-2-[[4-[2-[[(2S)-1-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6,6-dimethylheptyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-5-[(4-iodobenzoyl)amino]-4-oxooctanedioate is sourced from PubChem (CID 165048706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).