tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide)

C63H104IN7O16 — CID 159672108

IUPACtert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide)
SMILESCC(C)(C)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C60H104IN7O10.3CO2/c1-56(2,3)38-37-47(58(7,8)9)68-54(75)67-46(57(4,5)6)35-36-49(70)63-39-22-18-16-17-19-29-50(71)65-45(28-21-24-41-64-55(76)78-60(13,14)15)52(73)66-44(51(72)53(74)77-59(10,11)12)27-20-23-40-62-48(69)30-25-26-42-31-33-43(61)34-32-42;3*2-1-3/h31-34,44-47H,16-30,35-41H2,1-15H3,(H,62,69)(H,63,70)(H,64,76)(H,65,71)(H,66,73)(H2,67,68,75);;;/t44-,45-,46-,47-;;;/m0.../s1
InChIKeyMUCZHJWFMLUDLP-FOCBQNAGSA-N
MW1342.46 g/mol
LogP8.92
Rot. Bonds34

About tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide)

tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide) (PubChem CID 159672108) has the molecular formula C63H104IN7O16 and a molecular weight of 1342.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide).

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide)
PubChem CID159672108
Molecular FormulaC63H104IN7O16
Molecular Weight1342.46 g/mol
Exact Mass1341.66
IUPAC Nametert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide)
SMILESCC(C)(C)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C60H104IN7O10.3CO2/c1-56(2,3)38-37-47(58(7,8)9)68-54(75)67-46(57(4,5)6)35-36-49(70)63-39-22-18-16-17-19-29-50(71)65-45(28-21-24-41-64-55(76)78-60(13,14)15)52(73)66-44(51(72)53(74)77-59(10,11)12)27-20-23-40-62-48(69)30-25-26-42-31-33-43(61)34-32-42;3*2-1-3/h31-34,44-47H,16-30,35-41H2,1-15H3,(H,62,69)(H,63,70)(H,64,76)(H,65,71)(H,66,73)(H2,67,68,75);;;/t44-,45-,46-,47-;;;/m0.../s1
InChIKeyMUCZHJWFMLUDLP-FOCBQNAGSA-N
XLogP8.92
TPSA341.65 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001342.46
LogP ≤ 58.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide) with MolForge

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Related Compounds

tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 170325268
methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 139557098
methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate
CID 167078013
methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(2-trimethylsilylethoxycarbonylamino)pentanoyl]amino]hexanoate
CID 150162166
tert-butyl N-[6-[[6-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-1-[[6-(ethylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 59809136
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175877744
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
methyl (2S)-6-amino-2-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 175318185
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide)?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide) (CID 159672108) is tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide).
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide)?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide) is CC(C)(C)CC[C@H](NC(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide)?
The InChIKey is MUCZHJWFMLUDLP-FOCBQNAGSA-N. The full InChI is InChI=1S/C60H104IN7O10.3CO2/c1-56(2,3)38-37-47(58(7,8)9)68-54(75)67-46(57(4,5)6)35-36-49(70)63-39-22-18-16-17-19-29-50(71)65-45(28-21-24-41-64-55(76)78-60(13,14)15)52(73)66-44(51(72)53(74)77-59(10,11)12)27-20-23-40-62-48(69)30-25-26-42-31-33-43(61)34-32-42;3*2-1-3/h31-34,44-47H,16-30,35-41H2,1-15H3,(H,62,69)(H,63,70)(H,64,76)(H,65,71)(H,66,73)(H2,67,68,75);;;/t44-,45-,46-,47-;;;/m0.../s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide)?
tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide) has a molecular weight of 1342.46 g/mol, XLogP of 8.92, 34 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-2-[8-[[(4S)-5,5-dimethyl-4-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexanoyl]amino]octanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-7-[4-(4-iodophenyl)butanoylamino]-2-oxoheptanoate;tris(carbon dioxide) is sourced from PubChem (CID 159672108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).