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

C42H55IN6O8 — CID 175844395

IUPACtert-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
SMILESCCCNC(=O)NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)CNC(=O)c2ccccc2I)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H55IN6O8/c1-5-22-45-41(55)46-24-13-7-12-23-44-39(53)34(25-29-14-8-6-9-15-29)48-37(51)28-56-31-20-18-30(19-21-31)26-35(40(54)57-42(2,3)4)49-36(50)27-47-38(52)32-16-10-11-17-33(32)43/h6,8-11,14-21,34-35H,5,7,12-13,22-28H2,1-4H3,(H,44,53)(H,47,52)(H,48,51)(H,49,50)(H2,45,46,55)/t34-,35-/m0/s1
InChIKeyHRSPBZMBJMOJDS-PXLJZGITSA-N
MW898.84 g/mol
LogP4.19
Rot. Bonds22

About 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

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 (PubChem CID 175844395) has the molecular formula C42H55IN6O8 and a molecular weight of 898.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175844395
Molecular FormulaC42H55IN6O8
Molecular Weight898.84 g/mol
Exact Mass898.31
IUPAC Nametert-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
SMILESCCCNC(=O)NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)CNC(=O)c2ccccc2I)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C42H55IN6O8/c1-5-22-45-41(55)46-24-13-7-12-23-44-39(53)34(25-29-14-8-6-9-15-29)48-37(51)28-56-31-20-18-30(19-21-31)26-35(40(54)57-42(2,3)4)49-36(50)27-47-38(52)32-16-10-11-17-33(32)43/h6,8-11,14-21,34-35H,5,7,12-13,22-28H2,1-4H3,(H,44,53)(H,47,52)(H,48,51)(H,49,50)(H2,45,46,55)/t34-,35-/m0/s1
InChIKeyHRSPBZMBJMOJDS-PXLJZGITSA-N
XLogP4.19
TPSA193.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.84
LogP ≤ 54.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid
CID 129315466
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3691843
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
tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl (2S)-2-[[2-[[3-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethoxy]benzoyl]amino]acetyl]amino]-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]propanoate
CID 154642441
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126
(2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 130196006
ethyl 2-[[2-[4-(2-amino-2-oxoethyl)phenoxy]acetyl]amino]-3-phenylpropanoate
CID 48680471
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCNC(=O)NCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)CNC(=O)c2ccccc2I)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is HRSPBZMBJMOJDS-PXLJZGITSA-N. The full InChI is InChI=1S/C42H55IN6O8/c1-5-22-45-41(55)46-24-13-7-12-23-44-39(53)34(25-29-14-8-6-9-15-29)48-37(51)28-56-31-20-18-30(19-21-31)26-35(40(54)57-42(2,3)4)49-36(50)27-47-38(52)32-16-10-11-17-33(32)43/h6,8-11,14-21,34-35H,5,7,12-13,22-28H2,1-4H3,(H,44,53)(H,47,52)(H,48,51)(H,49,50)(H2,45,46,55)/t34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 898.84 g/mol, XLogP of 4.19, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175844395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).