methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate

C24H34IN3O8 — CID 68630252

IUPACmethyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OC)C(=O)NCc1ccc(I)cc1
InChIInChI=1S/C24H34IN3O8/c1-24(2,3)36-23(33)28-18(11-13-20(30)35-5)22(32)27-17(10-12-19(29)34-4)21(31)26-14-15-6-8-16(25)9-7-15/h6-9,17-18H,10-14H2,1-5H3,(H,26,31)(H,27,32)(H,28,33)/t17-,18-/m0/s1
InChIKeyPXLRFHUPKZYODR-ROUUACIJSA-N
MW619.45 g/mol
LogP2.19
Rot. Bonds12

About methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate

methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate (PubChem CID 68630252) has the molecular formula C24H34IN3O8 and a molecular weight of 619.45 g/mol. Its IUPAC name is methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate
PubChem CID68630252
Molecular FormulaC24H34IN3O8
Molecular Weight619.45 g/mol
Exact Mass619.14
IUPAC Namemethyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OC)C(=O)NCc1ccc(I)cc1
InChIInChI=1S/C24H34IN3O8/c1-24(2,3)36-23(33)28-18(11-13-20(30)35-5)22(32)27-17(10-12-19(29)34-4)21(31)26-14-15-6-8-16(25)9-7-15/h6-9,17-18H,10-14H2,1-5H3,(H,26,31)(H,27,32)(H,28,33)/t17-,18-/m0/s1
InChIKeyPXLRFHUPKZYODR-ROUUACIJSA-N
XLogP2.19
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.45
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170781639
methyl (4R)-5-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 124883309
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11762567
methyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trimethyl-λ4-sulfanyl)butanoyl]amino]methyl]benzoate
CID 166872211
dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate
CID 21143109
benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate
CID 10675734
methyl (4S)-5-[[(2S)-1-methoxy-1-oxopent-4-yn-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 89415235
tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
CID 54207675
benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 88882645
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate?
The IUPAC name of methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate (CID 68630252) is methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate?
The canonical SMILES for methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate is COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OC)C(=O)NCc1ccc(I)cc1.
What is the InChIKey of methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate?
The InChIKey is PXLRFHUPKZYODR-ROUUACIJSA-N. The full InChI is InChI=1S/C24H34IN3O8/c1-24(2,3)36-23(33)28-18(11-13-20(30)35-5)22(32)27-17(10-12-19(29)34-4)21(31)26-14-15-6-8-16(25)9-7-15/h6-9,17-18H,10-14H2,1-5H3,(H,26,31)(H,27,32)(H,28,33)/t17-,18-/m0/s1.
What are the key properties of methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate?
methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate has a molecular weight of 619.45 g/mol, XLogP of 2.19, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-[(4-iodophenyl)methylamino]-4-[[(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 68630252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).