[(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate

C28H38N4O8 — CID 98392329

IUPAC[(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@@H](N)C(=O)OCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1[C@H]3C=C[C@@H]([C@@H]4C(=O)N(COC(=O)[C@@H](N)CC(C)C)C(=O)[C@@H]34)[C@@H]21
InChIInChI=1S/C28H38N4O8/c1-11(2)7-15(29)27(37)39-9-31-23(33)19-13-5-6-14(20(19)24(31)34)18-17(13)21-22(18)26(36)32(25(21)35)10-40-28(38)16(30)8-12(3)4/h5-6,11-22H,7-10,29-30H2,1-4H3/t13-,14-,15+,16-,17-,18-,19+,20+,21-,22-/m1/s1
InChIKeyLWQVGIMTWNOVTB-GWPDARDPSA-N
MW558.63 g/mol
LogP-0.00
Rot. Bonds10

About [(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate

[(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate (PubChem CID 98392329) has the molecular formula C28H38N4O8 and a molecular weight of 558.63 g/mol. Its IUPAC name is [(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name[(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate
PubChem CID98392329
Molecular FormulaC28H38N4O8
Molecular Weight558.63 g/mol
Exact Mass558.27
IUPAC Name[(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@@H](N)C(=O)OCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1[C@H]3C=C[C@@H]([C@@H]4C(=O)N(COC(=O)[C@@H](N)CC(C)C)C(=O)[C@@H]34)[C@@H]21
InChIInChI=1S/C28H38N4O8/c1-11(2)7-15(29)27(37)39-9-31-23(33)19-13-5-6-14(20(19)24(31)34)18-17(13)21-22(18)26(36)32(25(21)35)10-40-28(38)16(30)8-12(3)4/h5-6,11-22H,7-10,29-30H2,1-4H3/t13-,14-,15+,16-,17-,18-,19+,20+,21-,22-/m1/s1
InChIKeyLWQVGIMTWNOVTB-GWPDARDPSA-N
XLogP-0.00
TPSA179.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.63
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate with MolForge

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Related Compounds

[(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2R)-2-amino-4-methylpentanoate
CID 98392330
[(1R,2R,3R,7R,8S,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate
CID 95906983
[(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate
CID 98392372
(1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98476903
(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid
CID 124722225
4-methylpentan-2-yl 2-amino-4-methylpentanoate
CID 61277406
(1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98496204
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 3246685
(2-amino-2-oxoethyl) (2S)-2-amino-4-methylpentanoate
CID 159439420
CID 164753988
CID 164753988
(2-methylphenyl)methyl 2-amino-4-methylpentanoate
CID 112510029

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of [(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate (CID 98392329) is [(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for [(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for [(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate is CC(C)C[C@@H](N)C(=O)OCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1[C@H]3C=C[C@@H]([C@@H]4C(=O)N(COC(=O)[C@@H](N)CC(C)C)C(=O)[C@@H]34)[C@@H]21.
What is the InChIKey of [(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is LWQVGIMTWNOVTB-GWPDARDPSA-N. The full InChI is InChI=1S/C28H38N4O8/c1-11(2)7-15(29)27(37)39-9-31-23(33)19-13-5-6-14(20(19)24(31)34)18-17(13)21-22(18)26(36)32(25(21)35)10-40-28(38)16(30)8-12(3)4/h5-6,11-22H,7-10,29-30H2,1-4H3/t13-,14-,15+,16-,17-,18-,19+,20+,21-,22-/m1/s1.
What are the key properties of [(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate?
[(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 558.63 g/mol, XLogP of -0.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 98392329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).