(2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate

C54H91N11O21 — CID 159573522

IUPAC(2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate
SMILESCC(C)(C)OC(=O)CC(CC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)OC(=O)C[C@H](CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCOCCN=[N+]=[N-])C(=O)O.[N-]=[N+]=NCCOCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C25H43N5O9.C20H36N2O7.C9H12N4O5/c1-24(2,3)38-21(33)16-17(22(34)35)15-19(31)18(29-20(32)10-13-37-14-12-28-30-26)9-7-8-11-27-23(36)39-25(4,5)6;1-19(2,3)28-16(24)12-13(17(25)26)11-15(23)14(21)9-7-8-10-22-18(27)29-20(4,5)6;10-12-11-4-6-17-5-3-9(16)18-13-7(14)1-2-8(13)15/h17-18H,7-16H2,1-6H3,(H,27,36)(H,29,32)(H,34,35);13-14H,7-12,21H2,1-6H3,(H,22,27)(H,25,26);1-6H2/t17-,18-;13?,14-;/m00./s1
InChIKeyMICPWEXKQZCXND-DWWKCQMOSA-N
MW1230.38 g/mol
LogP5.99
Rot. Bonds36

About (2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate

(2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate (PubChem CID 159573522) has the molecular formula C54H91N11O21 and a molecular weight of 1230.38 g/mol. Its IUPAC name is (2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate.

Molecular Properties

Compound Name(2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate
PubChem CID159573522
Molecular FormulaC54H91N11O21
Molecular Weight1230.38 g/mol
Exact Mass1229.64
IUPAC Name(2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate
SMILESCC(C)(C)OC(=O)CC(CC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)OC(=O)C[C@H](CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCOCCN=[N+]=[N-])C(=O)O.[N-]=[N+]=NCCOCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C25H43N5O9.C20H36N2O7.C9H12N4O5/c1-24(2,3)38-21(33)16-17(22(34)35)15-19(31)18(29-20(32)10-13-37-14-12-28-30-26)9-7-8-11-27-23(36)39-25(4,5)6;1-19(2,3)28-16(24)12-13(17(25)26)11-15(23)14(21)9-7-8-10-22-18(27)29-20(4,5)6;10-12-11-4-6-17-5-3-9(16)18-13-7(14)1-2-8(13)15/h17-18H,7-16H2,1-6H3,(H,27,36)(H,29,32)(H,34,35);13-14H,7-12,21H2,1-6H3,(H,22,27)(H,25,26);1-6H2/t17-,18-;13?,14-;/m00./s1
InChIKeyMICPWEXKQZCXND-DWWKCQMOSA-N
XLogP5.99
TPSA472.78 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001230.38
LogP ≤ 55.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate with MolForge

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Related Compounds

tert-butyl (2R,5S)-5-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-[4-(phenylmethoxycarbonylamino)butyl]nonanoate
CID 162224366
tert-butyl 6-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-azidoethoxy)ethoxy]propanoylamino]butanoylamino]hexanoate
CID 175464018
tert-butyl 18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-[2-[2-[3-[2-[2-[3-(2-propoxyethoxy)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;tert-butyl 18-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-[3-(2-propoxyethoxy)propanoylamino]hexan-2-yl]amino]-18-oxooctadecanoate;bis((2,5-dioxopyrrolidin-1-yl) 3-(2-propoxyethoxy)propanoate)
CID 167679269
(2,5-dioxopyrrolidin-1-yl) (2S)-6-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 140607704
tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate
CID 161302032
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 172948582
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724
(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
CID 157349285
CID 157349285

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate?
The IUPAC name of (2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate (CID 159573522) is (2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate.
What is the SMILES notation for (2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate?
The canonical SMILES for (2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate is CC(C)(C)OC(=O)CC(CC(=O)[C@@H](N)CCCCNC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)OC(=O)C[C@H](CC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CCOCCN=[N+]=[N-])C(=O)O.[N-]=[N+]=NCCOCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate?
The InChIKey is MICPWEXKQZCXND-DWWKCQMOSA-N. The full InChI is InChI=1S/C25H43N5O9.C20H36N2O7.C9H12N4O5/c1-24(2,3)38-21(33)16-17(22(34)35)15-19(31)18(29-20(32)10-13-37-14-12-28-30-26)9-7-8-11-27-23(36)39-25(4,5)6;1-19(2,3)28-16(24)12-13(17(25)26)11-15(23)14(21)9-7-8-10-22-18(27)29-20(4,5)6;10-12-11-4-6-17-5-3-9(16)18-13-7(14)1-2-8(13)15/h17-18H,7-16H2,1-6H3,(H,27,36)(H,29,32)(H,34,35);13-14H,7-12,21H2,1-6H3,(H,22,27)(H,25,26);1-6H2/t17-,18-;13?,14-;/m00./s1.
What are the key properties of (2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate?
(2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate has a molecular weight of 1230.38 g/mol, XLogP of 5.99, 36 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-amino-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2S,5S)-5-[3-(2-azidoethoxy)propanoylamino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxononanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethoxy)propanoate is sourced from PubChem (CID 159573522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).