tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate

C78H126IN11O18 — CID 158552878

IUPACtert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1cccc(-c2cnnn2CCOCCOCCC(=O)C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)OC(C)(C)C)c1)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C78H126IN11O18/c1-74(2,3)64(35-36-67(94)105-75(4,5)6)88-72(99)87-62(70(97)107-77(10,11)12)29-18-21-40-82-71(98)85-59-27-23-26-56(52-59)63-54-84-89-90(63)43-47-104-51-49-101-44-37-60(91)53-57(25-16-19-41-83-73(100)108-78(13,14)15)68(95)81-42-46-103-50-48-102-45-38-66(93)86-61(69(96)106-76(7,8)9)28-17-20-39-80-65(92)30-22-24-55-31-33-58(79)34-32-55/h23,26-27,31-34,52,54,57,61-62,64H,16-22,24-25,28-30,35-51,53H2,1-15H3,(H,80,92)(H,81,95)(H,83,100)(H,86,93)(H2,82,85,98)(H2,87,88,99)/t57-,61+,62+,64+/m1/s1
InChIKeyPPSLVEGXBZTWDQ-CGVPPJNOSA-N
MW1632.83 g/mol
LogP10.76
Rot. Bonds50

About tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate

tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate (PubChem CID 158552878) has the molecular formula C78H126IN11O18 and a molecular weight of 1632.83 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate
PubChem CID158552878
Molecular FormulaC78H126IN11O18
Molecular Weight1632.83 g/mol
Exact Mass1631.83
IUPAC Nametert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1cccc(-c2cnnn2CCOCCOCCC(=O)C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)OC(C)(C)C)c1)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C78H126IN11O18/c1-74(2,3)64(35-36-67(94)105-75(4,5)6)88-72(99)87-62(70(97)107-77(10,11)12)29-18-21-40-82-71(98)85-59-27-23-26-56(52-59)63-54-84-89-90(63)43-47-104-51-49-101-44-37-60(91)53-57(25-16-19-41-83-73(100)108-78(13,14)15)68(95)81-42-46-103-50-48-102-45-38-66(93)86-61(69(96)106-76(7,8)9)28-17-20-39-80-65(92)30-22-24-55-31-33-58(79)34-32-55/h23,26-27,31-34,52,54,57,61-62,64H,16-22,24-25,28-30,35-51,53H2,1-15H3,(H,80,92)(H,81,95)(H,83,100)(H,86,93)(H2,82,85,98)(H2,87,88,99)/t57-,61+,62+,64+/m1/s1
InChIKeyPPSLVEGXBZTWDQ-CGVPPJNOSA-N
XLogP10.76
TPSA371.49 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds50
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001632.83
LogP ≤ 510.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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 tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate with MolForge

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Related Compounds

tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoyl]-3-oxodecoxy]ethoxymethoxymethoxymethoxymethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate;carbon dioxide
CID 167695233
(2S)-2-[3-[2-[2-[[(2R)-6-[2-[2-[5-[3-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoylamino]phenyl]triazol-1-yl]ethoxy]ethoxy]-4-oxo-2-[4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]butyl]hexanoyl]amino]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
CID 160986246
(2S)-2-[[(2S)-6-[[3-[3-[2-[[(2S)-1-[[(2S)-6-[[2-(4-iodophenyl)acetyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 135353450
ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 44520089
ditert-butyl 2-[[6-[(3-(125I)iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 134838156
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[4-(4-trimethylstannylphenyl)butanoylamino]pentan-2-yl]carbamoylamino]pentanedioate
CID 140828337
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-1,5-dioxopentan-2-yl]carbamoylamino]pentanedioate
CID 169001754
(2S)-2-[[(1S)-1-carboxy-5-[[3-[3-[3-[3-[3-[[(2S)-1-[[(1S)-1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-3-oxopropoxy]propoxy]propyl]triazol-4-yl]phenyl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 164711264
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 (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
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
methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 139557098

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate?
The IUPAC name of tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate (CID 158552878) is tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate.
What is the SMILES notation for tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate?
The canonical SMILES for tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1cccc(-c2cnnn2CCOCCOCCC(=O)C[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCOCCOCCC(=O)N[C@@H](CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)OC(C)(C)C)c1)C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate?
The InChIKey is PPSLVEGXBZTWDQ-CGVPPJNOSA-N. The full InChI is InChI=1S/C78H126IN11O18/c1-74(2,3)64(35-36-67(94)105-75(4,5)6)88-72(99)87-62(70(97)107-77(10,11)12)29-18-21-40-82-71(98)85-59-27-23-26-56(52-59)63-54-84-89-90(63)43-47-104-51-49-101-44-37-60(91)53-57(25-16-19-41-83-73(100)108-78(13,14)15)68(95)81-42-46-103-50-48-102-45-38-66(93)86-61(69(96)106-76(7,8)9)28-17-20-39-80-65(92)30-22-24-55-31-33-58(79)34-32-55/h23,26-27,31-34,52,54,57,61-62,64H,16-22,24-25,28-30,35-51,53H2,1-15H3,(H,80,92)(H,81,95)(H,83,100)(H,86,93)(H2,82,85,98)(H2,87,88,99)/t57-,61+,62+,64+/m1/s1.
What are the key properties of tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate?
tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate has a molecular weight of 1632.83 g/mol, XLogP of 10.76, 50 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[(2S)-6-[[3-[3-[2-[2-[(5R)-5-[2-[2-[3-[[(2S)-6-[4-(4-iodophenyl)butanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxononoxy]ethoxy]ethyl]triazol-4-yl]phenyl]carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5,5-dimethylhexanoate is sourced from PubChem (CID 158552878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).