(2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid

C93H149ClN18O29 — CID 159259547

IUPAC(2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)O.CN1CCNCC1.CO.COC(=O)CC[C@H](N)C(=O)N1CCCCC1.COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCC1.COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O.COC(=O)CC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCCCC1.O=C(O)CC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCCCC1.[2H]Cl
InChIInChI=1S/C20H25N5O4.C19H23N5O4.C16H28N2O5.C11H20N2O3.C11H19NO6.C10H17NO6.C5H12N2.CH4O.ClH/c1-29-18(26)10-9-17(20(28)24-12-3-2-4-13-24)22-19(27)15-5-7-16(8-6-15)25-14-11-21-23-25;25-17(26)9-8-16(19(28)23-11-2-1-3-12-23)21-18(27)14-4-6-15(7-5-14)24-13-10-20-22-24;1-16(2,3)23-15(21)17-12(8-9-13(19)22-4)14(20)18-10-6-5-7-11-18;1-16-10(14)6-5-9(12)11(15)13-7-3-2-4-8-13;1-11(2,3)18-10(16)12-7(9(14)15)5-6-8(13)17-4;1-10(2,3)17-9(16)11-6(8(14)15)4-5-7(12)13;1-7-4-2-6-3-5-7;1-2;/h5-8,11,14,17H,2-4,9-10,12-13H2,1H3,(H,22,27);4-7,10,13,16H,1-3,8-9,11-12H2,(H,21,27)(H,25,26);12H,5-11H2,1-4H3,(H,17,21);9H,2-8,12H2,1H3;7H,5-6H2,1-4H3,(H,12,16)(H,14,15);6H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15);6H,2-5H2,1H3;2H,1H3;1H/t17-;16-;12-;9-;7-;6-;;;/m000000.../s1/i/hD
InChIKeyKWIIUPWFPCTLJV-KZVCYYGGSA-N
MW2019.77 g/mol
LogP6.00
Rot. Bonds33

About (2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid

(2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid (PubChem CID 159259547) has the molecular formula C93H149ClN18O29 and a molecular weight of 2019.77 g/mol. Its IUPAC name is (2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid
PubChem CID159259547
Molecular FormulaC93H149ClN18O29
Molecular Weight2019.77 g/mol
Exact Mass2018.05
IUPAC Name(2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)O.CN1CCNCC1.CO.COC(=O)CC[C@H](N)C(=O)N1CCCCC1.COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCC1.COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O.COC(=O)CC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCCCC1.O=C(O)CC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCCCC1.[2H]Cl
InChIInChI=1S/C20H25N5O4.C19H23N5O4.C16H28N2O5.C11H20N2O3.C11H19NO6.C10H17NO6.C5H12N2.CH4O.ClH/c1-29-18(26)10-9-17(20(28)24-12-3-2-4-13-24)22-19(27)15-5-7-16(8-6-15)25-14-11-21-23-25;25-17(26)9-8-16(19(28)23-11-2-1-3-12-23)21-18(27)14-4-6-15(7-5-14)24-13-10-20-22-24;1-16(2,3)23-15(21)17-12(8-9-13(19)22-4)14(20)18-10-6-5-7-11-18;1-16-10(14)6-5-9(12)11(15)13-7-3-2-4-8-13;1-11(2,3)18-10(16)12-7(9(14)15)5-6-8(13)17-4;1-10(2,3)17-9(16)11-6(8(14)15)4-5-7(12)13;1-7-4-2-6-3-5-7;1-2;/h5-8,11,14,17H,2-4,9-10,12-13H2,1H3,(H,22,27);4-7,10,13,16H,1-3,8-9,11-12H2,(H,21,27)(H,25,26);12H,5-11H2,1-4H3,(H,17,21);9H,2-8,12H2,1H3;7H,5-6H2,1-4H3,(H,12,16)(H,14,15);6H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15);6H,2-5H2,1H3;2H,1H3;1H/t17-;16-;12-;9-;7-;6-;;;/m000000.../s1/i/hD
InChIKeyKWIIUPWFPCTLJV-KZVCYYGGSA-N
XLogP6.00
TPSA631.77 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds33
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002019.77
LogP ≤ 56.00
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze (2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid with MolForge

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Related Compounds

CID 158410169
CID 158410169
5-(4-methylpiperazin-1-yl)-5-oxo-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid
CID 135367028
2-[[4-(triazol-1-yl)benzoyl]amino]hexanedioic acid
CID 135367151
(2S)-2-amino-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]pentanoic acid;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-1,3-diazinane-2,4,6-trione;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-piperidin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide;(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid;thionyl dichloride;4-(triazol-1-yl)benzoic acid;4-(triazol-1-yl)benzoyl chloride
CID 163454672
N-[(2S)-5-[[(1R)-2,2-dideuterio-3-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122460661
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxo-1-piperazin-1-ylpentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488109
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488598
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoyl]amino]benzoic acid
CID 175203285
N-[(2S)-5-[[2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488184
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
N-[(2S)-5-[[(2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-1-oxo-1-[4-(trideuteriomethyl)piperazin-1-yl]pentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488187
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432

Frequently Asked Questions

What is the IUPAC name of (2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid?
The IUPAC name of (2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid (CID 159259547) is (2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid?
The canonical SMILES for (2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)O.CN1CCNCC1.CO.COC(=O)CC[C@H](N)C(=O)N1CCCCC1.COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCCC1.COC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O.COC(=O)CC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCCCC1.O=C(O)CC[C@H](NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)N1CCCCC1.[2H]Cl.
What is the InChIKey of (2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid?
The InChIKey is KWIIUPWFPCTLJV-KZVCYYGGSA-N. The full InChI is InChI=1S/C20H25N5O4.C19H23N5O4.C16H28N2O5.C11H20N2O3.C11H19NO6.C10H17NO6.C5H12N2.CH4O.ClH/c1-29-18(26)10-9-17(20(28)24-12-3-2-4-13-24)22-19(27)15-5-7-16(8-6-15)25-14-11-21-23-25;25-17(26)9-8-16(19(28)23-11-2-1-3-12-23)21-18(27)14-4-6-15(7-5-14)24-13-10-20-22-24;1-16(2,3)23-15(21)17-12(8-9-13(19)22-4)14(20)18-10-6-5-7-11-18;1-16-10(14)6-5-9(12)11(15)13-7-3-2-4-8-13;1-11(2,3)18-10(16)12-7(9(14)15)5-6-8(13)17-4;1-10(2,3)17-9(16)11-6(8(14)15)4-5-7(12)13;1-7-4-2-6-3-5-7;1-2;/h5-8,11,14,17H,2-4,9-10,12-13H2,1H3,(H,22,27);4-7,10,13,16H,1-3,8-9,11-12H2,(H,21,27)(H,25,26);12H,5-11H2,1-4H3,(H,17,21);9H,2-8,12H2,1H3;7H,5-6H2,1-4H3,(H,12,16)(H,14,15);6H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15);6H,2-5H2,1H3;2H,1H3;1H/t17-;16-;12-;9-;7-;6-;;;/m000000.../s1/i/hD.
What are the key properties of (2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid?
(2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid has a molecular weight of 2019.77 g/mol, XLogP of 6.00, 33 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2H)chlorane;methanol;(2S)-5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid;methyl (4S)-4-amino-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-piperidin-1-ylpentanoate;methyl (4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoate;1-methylpiperazine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid;(4S)-5-oxo-5-piperidin-1-yl-4-[[4-(triazol-1-yl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 159259547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).