(2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid

C24H33N3O10 — CID 177429427

IUPAC(2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H]([C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
InChIInChI=1S/C24H33N3O10/c1-9-6-13-17(10(2)23(36)37-13)20(32)24(3)14(28)7-11(18(9)24)19(21(33)26-8-16(30)31)27-15(29)5-4-12(25)22(34)35/h9,11-13,17-20,32H,2,4-8,25H2,1,3H3,(H,26,33)(H,27,29)(H,30,31)(H,34,35)/t9-,11-,12+,13-,17-,18-,19-,20+,24-/m1/s1
InChIKeyZWTXZRNJLLFJSF-TYCUTQFXSA-N
MW523.54 g/mol
LogP-1.43
Rot. Bonds9

About (2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid

(2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid (PubChem CID 177429427) has the molecular formula C24H33N3O10 and a molecular weight of 523.54 g/mol. Its IUPAC name is (2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid
PubChem CID177429427
Molecular FormulaC24H33N3O10
Molecular Weight523.54 g/mol
Exact Mass523.22
IUPAC Name(2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H]([C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
InChIInChI=1S/C24H33N3O10/c1-9-6-13-17(10(2)23(36)37-13)20(32)24(3)14(28)7-11(18(9)24)19(21(33)26-8-16(30)31)27-15(29)5-4-12(25)22(34)35/h9,11-13,17-20,32H,2,4-8,25H2,1,3H3,(H,26,33)(H,27,29)(H,30,31)(H,34,35)/t9-,11-,12+,13-,17-,18-,19-,20+,24-/m1/s1
InChIKeyZWTXZRNJLLFJSF-TYCUTQFXSA-N
XLogP-1.43
TPSA222.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 5-1.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid (CID 177429427) is (2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid is C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H]([C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)CC(=O)[C@@]3(C)[C@@H](O)[C@H]12.
What is the InChIKey of (2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid?
The InChIKey is ZWTXZRNJLLFJSF-TYCUTQFXSA-N. The full InChI is InChI=1S/C24H33N3O10/c1-9-6-13-17(10(2)23(36)37-13)20(32)24(3)14(28)7-11(18(9)24)19(21(33)26-8-16(30)31)27-15(29)5-4-12(25)22(34)35/h9,11-13,17-20,32H,2,4-8,25H2,1,3H3,(H,26,33)(H,27,29)(H,30,31)(H,34,35)/t9-,11-,12+,13-,17-,18-,19-,20+,24-/m1/s1.
What are the key properties of (2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid?
(2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid has a molecular weight of 523.54 g/mol, XLogP of -1.43, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(1R)-1-[(3aR,5R,5aR,6R,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl]-2-(carboxymethylamino)-2-oxoethyl]amino]-2-amino-5-oxopentanoic acid is sourced from PubChem (CID 177429427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).