(2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid

C43H71FN5O14P — CID 86295246

IUPAC(2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CC[C@H](NP(=O)(OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)OC(C)(C)C)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C43H71FN5O14P/c1-40(2,3)60-35(52)24-21-31(39(57)62-42(7,8)9)49-64(58,63-43(10,11)12)59-26-16-17-30(38(56)61-41(4,5)6)48-34(51)23-20-29(37(54)55)47-33(50)18-14-13-15-25-45-36(53)28-19-22-32(44)46-27-28/h19,22,27,29-31H,13-18,20-21,23-26H2,1-12H3,(H,45,53)(H,47,50)(H,48,51)(H,49,58)(H,54,55)/t29-,30-,31-,64?/m0/s1/i44-1
InChIKeyMVSYYEQKIBFVBY-MFERBIMGSA-N
MW931.04 g/mol
LogP5.83
Rot. Bonds26

About (2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid

(2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid (PubChem CID 86295246) has the molecular formula C43H71FN5O14P and a molecular weight of 931.04 g/mol. Its IUPAC name is (2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid
PubChem CID86295246
Molecular FormulaC43H71FN5O14P
Molecular Weight931.04 g/mol
Exact Mass930.47
IUPAC Name(2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CC[C@H](NP(=O)(OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)OC(C)(C)C)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C43H71FN5O14P/c1-40(2,3)60-35(52)24-21-31(39(57)62-42(7,8)9)49-64(58,63-43(10,11)12)59-26-16-17-30(38(56)61-41(4,5)6)48-34(51)23-20-29(37(54)55)47-33(50)18-14-13-15-25-45-36(53)28-19-22-32(44)46-27-28/h19,22,27,29-31H,13-18,20-21,23-26H2,1-12H3,(H,45,53)(H,47,50)(H,48,51)(H,49,58)(H,54,55)/t29-,30-,31-,64?/m0/s1/i44-1
InChIKeyMVSYYEQKIBFVBY-MFERBIMGSA-N
XLogP5.83
TPSA263.95 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.04
LogP ≤ 55.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid
CID 86295663
(2S)-5-[[(2S)-5-[[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-phenylmethoxyphosphoryl]oxy-1-oxo-1-phenylmethoxypentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid
CID 86295453
ditert-butyl (2S)-2-[[[(4S)-4-[[(4S)-4-(6-aminohexanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]-[(2-methylpropan-2-yl)oxy]phosphoryl]amino]pentanedioate
CID 86297272
dibenzyl (2S)-2-[[4-[[(4S)-4-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]butoxy-phenylmethoxyphosphoryl]amino]pentanedioate
CID 146233712
ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 71270611
(2S)-2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 149432364
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(5-chloro-6-fluoropyridine-3-carbonyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 90447363
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 86295664
(2S)-2-amino-6-[6-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]hexanoylamino]hexanoic acid
CID 177135848
ditert-butyl (2S)-2-[(6-phenylpyridine-3-carbonyl)amino]pentanedioate
CID 174543173
(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid
CID 121333040
2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 141377961

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid (CID 86295246) is (2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid is CC(C)(C)OC(=O)CC[C@H](NP(=O)(OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc([18F])nc1)C(=O)O)C(=O)OC(C)(C)C)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid?
The InChIKey is MVSYYEQKIBFVBY-MFERBIMGSA-N. The full InChI is InChI=1S/C43H71FN5O14P/c1-40(2,3)60-35(52)24-21-31(39(57)62-42(7,8)9)49-64(58,63-43(10,11)12)59-26-16-17-30(38(56)61-41(4,5)6)48-34(51)23-20-29(37(54)55)47-33(50)18-14-13-15-25-45-36(53)28-19-22-32(44)46-27-28/h19,22,27,29-31H,13-18,20-21,23-26H2,1-12H3,(H,45,53)(H,47,50)(H,48,51)(H,49,58)(H,54,55)/t29-,30-,31-,64?/m0/s1/i44-1.
What are the key properties of (2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid?
(2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid has a molecular weight of 931.04 g/mol, XLogP of 5.83, 26 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2S)-5-[[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-[(2-methylpropan-2-yl)oxy]phosphoryl]oxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]-2-[6-[(6-(18F)fluoropyridine-3-carbonyl)amino]hexanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 86295246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).