(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride

C65H113ClN5O22Pd- — CID 164953355

IUPAC(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride
SMILESCC.CC(C)(C)OC(=O)CC[C@H](N)C(=O)O.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C.Cl.O=C=O.O=C=O.[CH3-].[Pd]
InChIInChI=1S/C29H46N2O7.C22H40N2O7.C9H17NO4.C2H6.2CO2.CH3.ClH.Pd/c1-27(2,3)22(16-18-23(32)36-19-20-13-11-10-12-14-20)31-26(35)30-21(25(34)38-29(7,8)9)15-17-24(33)37-28(4,5)6;1-20(2,3)15(11-12-16(25)26)24-19(29)23-14(18(28)31-22(7,8)9)10-13-17(27)30-21(4,5)6;1-9(2,3)14-7(11)5-4-6(10)8(12)13;1-2;2*2-1-3;;;/h10-14,21-22H,15-19H2,1-9H3,(H2,30,31,35);14-15H,10-13H2,1-9H3,(H,25,26)(H2,23,24,29);6H,4-5,10H2,1-3H3,(H,12,13);1-2H3;;;1H3;1H;/q;;;;;;-1;;/t21-,22-;14-,15-;6-;;;;;;/m000....../s1
InChIKeyFGNOAYPOZOSZJH-MBLKITHYSA-N
MW1458.50 g/mol
LogP9.70
Rot. Bonds24

About (2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride

(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride (PubChem CID 164953355) has the molecular formula C65H113ClN5O22Pd- and a molecular weight of 1458.50 g/mol. Its IUPAC name is (2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride
PubChem CID164953355
Molecular FormulaC65H113ClN5O22Pd-
Molecular Weight1458.50 g/mol
Exact Mass1456.66
IUPAC Name(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride
SMILESCC.CC(C)(C)OC(=O)CC[C@H](N)C(=O)O.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C.Cl.O=C=O.O=C=O.[CH3-].[Pd]
InChIInChI=1S/C29H46N2O7.C22H40N2O7.C9H17NO4.C2H6.2CO2.CH3.ClH.Pd/c1-27(2,3)22(16-18-23(32)36-19-20-13-11-10-12-14-20)31-26(35)30-21(25(34)38-29(7,8)9)15-17-24(33)37-28(4,5)6;1-20(2,3)15(11-12-16(25)26)24-19(29)23-14(18(28)31-22(7,8)9)10-13-17(27)30-21(4,5)6;1-9(2,3)14-7(11)5-4-6(10)8(12)13;1-2;2*2-1-3;;;/h10-14,21-22H,15-19H2,1-9H3,(H2,30,31,35);14-15H,10-13H2,1-9H3,(H,25,26)(H2,23,24,29);6H,4-5,10H2,1-3H3,(H,12,13);1-2H3;;;1H3;1H;/q;;;;;;-1;;/t21-,22-;14-,15-;6-;;;;;;/m000....../s1
InChIKeyFGNOAYPOZOSZJH-MBLKITHYSA-N
XLogP9.70
TPSA408.96 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001458.50
LogP ≤ 59.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 155235911
ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate
CID 71275672
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
(4R)-4-[[(2R)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 164851528
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentan-2-yl]carbamoylamino]pentanedioate
CID 169158850
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride?
The IUPAC name of (2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride (CID 164953355) is (2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride.
What is the SMILES notation for (2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride?
The canonical SMILES for (2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride is CC.CC(C)(C)OC(=O)CC[C@H](N)C(=O)O.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)(C)C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C.Cl.O=C=O.O=C=O.[CH3-].[Pd].
What is the InChIKey of (2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride?
The InChIKey is FGNOAYPOZOSZJH-MBLKITHYSA-N. The full InChI is InChI=1S/C29H46N2O7.C22H40N2O7.C9H17NO4.C2H6.2CO2.CH3.ClH.Pd/c1-27(2,3)22(16-18-23(32)36-19-20-13-11-10-12-14-20)31-26(35)30-21(25(34)38-29(7,8)9)15-17-24(33)37-28(4,5)6;1-20(2,3)15(11-12-16(25)26)24-19(29)23-14(18(28)31-22(7,8)9)10-13-17(27)30-21(4,5)6;1-9(2,3)14-7(11)5-4-6(10)8(12)13;1-2;2*2-1-3;;;/h10-14,21-22H,15-19H2,1-9H3,(H2,30,31,35);14-15H,10-13H2,1-9H3,(H,25,26)(H2,23,24,29);6H,4-5,10H2,1-3H3,(H,12,13);1-2H3;;;1H3;1H;/q;;;;;;-1;;/t21-,22-;14-,15-;6-;;;;;;/m000....../s1.
What are the key properties of (2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride?
(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride has a molecular weight of 1458.50 g/mol, XLogP of 9.70, 24 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride is sourced from PubChem (CID 164953355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).